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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:19:36 UTC
Update Date2021-10-13 08:22:28 UTC
HMDB IDHMDB0039787
Secondary Accession Numbers
  • HMDB39787
Metabolite Identification
Common Name2-Methyl-3-thiophenethiol
Description2-Methyl-3-thiophenethiol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Methyl-3-thiophenethiol is a medicinal tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-thiophenethiol.
Structure
Data?1563863438
Synonyms
ValueSource
2-Methyl-3-mercaptothiopheneHMDB
2-Methyl-3-thiophenthiolHMDB
2-Methyl-thiopene-3-thiolHMDB
2-Methylthiophen-3-thiolHMDB
2-Methylthiophene-3-thiolHMDB
3-mercapto-2-MethylthiopheneHMDB
3-Thiophenthiol, 2-methylHMDB
Thiophen-3-thiol, 2-methylHMDB
Chemical FormulaC5H6S2
Average Molecular Weight130.231
Monoisotopic Molecular Weight129.991091572
IUPAC Name2-methylthiophene-3-thiol
Traditional Name2-methylthiophene-3-thiol
CAS Registry Number2527-76-6
SMILES
CC1=C(S)C=CS1
InChI Identifier
InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3
InChI KeyAQXLMAYNBMTBHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point27.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point186.00 to 187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.394 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP10(2.5) g/LALOGPS
logP10(2.49) g/LChemAxon
logS10(-2.8) g/LALOGPS
pKa (Strongest Acidic)6.4ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.23 m³·mol⁻¹ChemAxon
Polarizability13.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.49231661259
DarkChem[M-H]-116.50431661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-thiophenethiolCC1=C(S)C=CS11609.5Standard polar33892256
2-Methyl-3-thiophenethiolCC1=C(S)C=CS11027.1Standard non polar33892256
2-Methyl-3-thiophenethiolCC1=C(S)C=CS11066.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-thiophenethiol,1TMS,isomer #1CC1=C(S[Si](C)(C)C)C=CS11307.9Semi standard non polar33892256
2-Methyl-3-thiophenethiol,1TMS,isomer #1CC1=C(S[Si](C)(C)C)C=CS11214.1Standard non polar33892256
2-Methyl-3-thiophenethiol,1TBDMS,isomer #1CC1=C(S[Si](C)(C)C(C)(C)C)C=CS11562.2Semi standard non polar33892256
2-Methyl-3-thiophenethiol,1TBDMS,isomer #1CC1=C(S[Si](C)(C)C(C)(C)C)C=CS11478.8Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019437
KNApSAcK IDNot Available
Chemspider ID68184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75664
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1530931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .