4-(1-methyltetrazol-5-yl)sulfanyl-1-thiophen-2-ylbutan-1-one (CED0230097)

Record Information
Version1.0
Creation Date2026-08-26 17:54:42 UTC
Update Date2026-08-26 17:54:42 UTC
Accession NumberCHEM273876
Identification
Common Name4-(1-methyltetrazol-5-yl)sulfanyl-1-thiophen-2-ylbutan-1-one
ClassSmall Molecule
Description
4-(1-methyltetrazol-5-yl)sulfanyl-1-thiophen-2-ylbutan-1-one belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. It is an organosulfur compound with the formula C10H12N4OS2 and an average molecular weight of 268.40 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H12N4OS2
Average Molecular MassNot Available
Monoisotopic Mass268.045 g/mol
CAS Registry Number80087-46-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCN1C(=NN=N1)SCCCC(=O)C2=CC=CS2
InChI IdentifierInChI=1S/C10H12N4OS2/c1-14-10(11-12-13-14)17-7-2-4-8(15)9-5-3-6-16-9/h3,5-6H,2,4,7H2,1H3
InChI KeyOMWWJHVYRYUDQO-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
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
1175.0Log mg/kg[660:2100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureChaperone protein dnaKC3TRK2Escherichia coliPredicted (SEA)27.3251
Interleukin-15 structureClick to view 3D structureInterleukin-15P48346Mus musculusPredicted (SEA)5.3716
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)294.036
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)503.217
Protein-tyrosine kinase 2-beta structureClick to view 3D structureProtein-tyrosine kinase 2-betaQ14289HumansPredicted (SEA)1767.33
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)433.542
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)4397.86
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)548.993
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)2958.66
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)2979.06
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)1909.72
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)2687.98
Click to view 3D structureD(4) dopamine receptorP30729Rattus norvegicusPredicted (SEA)571.258
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)1110.21
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)2090.64
Click to view 3D structuredTDP-4-dehydrorhamnose 3,5-epimeraseP9WH10Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)Predicted (SEA)11.0546
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)3308.59
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)2615.58
Click to view 3D structureLong-chain fatty acid transport protein 1Q60714Mus musculusPredicted (SEA)46.2424
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)4081.09
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)2898.72
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)601.774
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)3726.64
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)2336.02
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)1875.0
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available