1,3-PROPANEDITHIOL (CED0014601)

Record Information
Version1.0
Creation Date2016-05-19 02:23:50 UTC
Update Date2026-08-22 13:50:52 UTC
Accession NumberCHEM007298
Identification
Common Name1,3-PROPANEDITHIOL
ClassSmall Molecule
Description
1,3-PROPANEDITHIOL is an organosulfur compound with the chemical formula C3H8S2 and an average molecular weight of 108.23 g/mol. 1,3-PROPANEDITHIOL belongs to the alkylthiols, a subclass of thiols within the organic compounds. This substance serves as an industrial nutrient and flavouring. It is associated with 15 recorded sources across several categories. Within electrical and electronic equipment, it is found in electrodes, electric hearing aids, antennas, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among three other sources. In the category of household cleaning and consumer products, it is present in soap detergents, perfumes within detergents and soaps, cigar cigarettes, and bleaching agents. Additionally, it is released from food, food processing and cookware sources, specifically during food preservation, the preparation of vinegar, and fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,3-DimercaptopropaneChEBI
1,3-PropanedimercaptanChEBI
DithiotrimethyleneglycolChEBI
Trimethylene dimercaptanChEBI
TrimethylenedithioglycolChEBI
TrimethylenedithiolChEBI
FEMA 3588HMDB
Propane-1,3-dithiolHMDB
1,3-PROPANEDITHIOLChEBI
Chemical FormulaC3H8S2
Average Molecular Mass108.226 g/mol
Monoisotopic Mass108.007 g/mol
CAS Registry Number109-80-8
IUPAC Namepropane-1,3-dithiol
Traditional Name1,3-propanedithiol
SMILESSCCCS
InChI IdentifierInChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChI KeyZJLMKPKYJBQJNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • 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 Solubility0.82 g/LALOGPS
logP1.13ALOGPS
logP1.35ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.89ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.48 m³·mol⁻¹ChemAxon
Polarizability12.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0abd-9200000000-6a18983666e306b5d1d7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0abd-9200000000-6a18983666e306b5d1d7Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a6s-9200000000-e52211d6803d9ec24552Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-2900000000-76d96c8e56e4f4106a94Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-5900000000-c48a799d17d2b0f678e8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-9000000000-41d10c1fc8548da55ff1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-dc78cdd6283d5274b47bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-a925516e41dac7002af6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-2107d7824cbfcb7dbebbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-d3d0f815c6f657082b01Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9100000000-44b781c10730f1995f76Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002g-9000000000-807f874af87e724e49c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-9f97ff275589e44d8d21Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zfr-0900000000-de47768116b24e655008Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053r-9500000000-a43203278cdac34643baNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
667.0Log mg/kg[380:1200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)12.1445
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)7700.22
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7759.47
Click to view 3D structurePolyamine deacetylase HDAC10Q969S8HumansPredicted (SEA)7587.73
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)7669.08
Click to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)5421.26
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)7723.97
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)7773.09
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)7771.61
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)6978.25
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)7773.63
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)23.8219
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)23.8219
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)7776.67
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)7774.65
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)7776.12
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)7764.6
Click to view 3D structureProtein deacetylase HDAC6Q9Z2V5Mus musculusPredicted (SEA)7407.82
Histone deacetylase 9 structureClick to view 3D structureHistone deacetylase 9Q9UKV0HumansPredicted (SEA)7769.66
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)133.2
Metallo-beta-lactamase type 2 structureClick to view 3D structureMetallo-beta-lactamase type 2C7C422Klebsiella pneumoniaePredicted (SEA)7447.29
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)7775.04
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)7778.23
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)7774.49
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)7775.81
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031632
FooDB IDFDB008277
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDPDT
Wikipedia Link1,3-Propanedithiol
Chemspider ID13848090
ChEBI ID44864
PubChem Compound ID8013
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10956461
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.