Thiopropanal-s-oxide (CED0029317)

Record Information
Version1.0
Creation Date2016-05-25 23:01:19 UTC
Update Date2026-08-22 13:31:00 UTC
SynCED IDCED0029317
Secondary Accession Numbers
  • CHEM026495
Identification
Common NameThiopropanal-s-oxide
ClassSmall Molecule
Description
Thiopropanal-s-oxide is an organosulfur compound with the chemical formula C3H6OS and an average molecular weight of 90.14 g/mol. Thiopropanal-s-oxide belongs to the thioaldehydes, a subclass of thiocarbonyl compounds within the organic compounds. This compound is found in or released from 13 recorded sources across several sectors. Within Electrical & Electronic Equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the Textiles, leather & furnishings sector, it is found in synthetic textiles as well as carpets and rugs. It is also linked to food packaging in the Food, food processing & cookware sector, and medical devices in the Healthcare, pharmaceuticals & veterinary products sector. Additionally, it is identified in lubricants used in both Energy, oil & gas and Industrial manufacturing & chemical processing, as well as one other sector. Recorded exposure routes for this substance include inhalation, oral, and touch.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
Thiopropanal S-oxideKegg
Propanethial S-oxideMeSH, HMDB
Chemical FormulaC3H6OS
Average Molecular Mass90.144 g/mol
Monoisotopic Mass90.014 g/mol
CAS Registry Number32157-29-2
IUPAC Name1-sulfinylidenepropane
Traditional Namepropanethial, S-oxide
SMILESCCC=S=O
InChI IdentifierInChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
InChI KeyBAZSXBOAXJLRNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thioaldehyde s-oxides. Thioaldehyde s-oxides are compounds having the general structure RC(=S=O)H.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThioaldehydes
Direct ParentThioaldehyde s-oxides
Alternative Parents
Substituents
  • Thioaldehyde-s-oxide
  • Sulfinyl compound
  • Sulfine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility64.2 g/LALOGPS
logP-0.15ALOGPS
logP1.15ChemAxon
logS-0.15ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.16 m³·mol⁻¹ChemAxon
Polarizability9.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9000000000-684d5984e1c797e68e67Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-61d07e03f39567f442f4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-c72c6450bd6d7a98b6ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-a9e272846ed832d1b533Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-5cd3ee20d86b210ebe11Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000b-9000000000-3432c260dda337a78979Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-028e3029a51066273e24Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-163365b0223566aa74c4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-10d2aae2329c1290cd58Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-d0057a6e83286151f9a5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-7840326a158455491742Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-71d2aea8e212025aa3d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006w-9000000000-fa786e94fd9116cdda05Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
264.0 Log mg/kg [150:470]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.192 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
1
E-value
30.2833
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.176 Low confidence
Statistical Significance
0.0025
Supporting Reference Compounds
1
E-value
19.3845
Seed linoleate 9S-lipoxygenase structureClick to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.172 Low confidence
Statistical Significance
8.50e-04
Supporting Reference Compounds
1
E-value
6.61718
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.194 Low confidence
Statistical Significance
0.8273
Supporting Reference Compounds
192
E-value
6440.54
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.194 Low confidence
Statistical Significance
0.7393
Supporting Reference Compounds
127
E-value
5755.47
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.194 Low confidence
Statistical Significance
0.7552
Supporting Reference Compounds
89
E-value
5879.56
Click to view 3D structureCarbamate kinaseO97438Giardia intestinalisPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.16 Low confidence
Statistical Significance
4.10e-04
Supporting Reference Compounds
1
E-value
3.19182
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.161 Low confidence
Statistical Significance
0.8151
Supporting Reference Compounds
197
E-value
6345.26
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.161 Low confidence
Statistical Significance
0.0676
Supporting Reference Compounds
21
E-value
526.183
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0178
Supporting Reference Compounds
4
E-value
138.649
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.161 Low confidence
Statistical Significance
0.9215
Supporting Reference Compounds
106
E-value
7173.81
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.156 Low confidence
Statistical Significance
0.5924
Supporting Reference Compounds
55
E-value
4611.71
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.156 Low confidence
Statistical Significance
0.2969
Supporting Reference Compounds
20
E-value
2311.11
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.144
Applicability Domain
0.161 Low confidence
Statistical Significance
0.8711
Supporting Reference Compounds
83
E-value
6781.6
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP07140Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.141
Applicability Domain
0.172 Low confidence
Statistical Significance
0.01
Supporting Reference Compounds
2
E-value
77.8492
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.147 Low confidence
Statistical Significance
0.0182
Supporting Reference Compounds
2
E-value
142.075
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.154 Low confidence
Statistical Significance
0.3824
Supporting Reference Compounds
15
E-value
2976.72
Gasdermin-D structureClick to view 3D structureGasdermin-DP57764HumansPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.16 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.34191
Gasdermin-D structureClick to view 3D structureGasdermin-DQ9D8T2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.16 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.34191
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.139
Applicability Domain
0.182 Low confidence
Statistical Significance
0.8852
Supporting Reference Compounds
56
E-value
6891.21
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.139
Applicability Domain
0.148 Low confidence
Statistical Significance
0.8175
Supporting Reference Compounds
46
E-value
6364.17
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.138
Applicability Domain
0.148 Low confidence
Statistical Significance
0.9376
Supporting Reference Compounds
102
E-value
7299.45
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)
Prediction Confidence Score
0.138
Applicability Domain
0.207 Low confidence
Statistical Significance
0.9209
Supporting Reference Compounds
82
E-value
7168.98
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.147 Low confidence
Statistical Significance
0.7272
Supporting Reference Compounds
40
E-value
5660.96
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.182 Low confidence
Statistical Significance
0.9597
Supporting Reference Compounds
63
E-value
7471.11
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0040346
FooDB IDFDB020071
Phenol Explorer IDNot Available
KNApSAcK IDC00001266
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID390214
ChEBI ID8475
PubChem Compound ID441491
Kegg Compound IDC08389
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available