Record Information
Version1.0
Creation date2010-04-08 22:14:21 UTC
Update date2015-07-21 06:35:50 UTC
Primary IDFDB019437
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-3-thiophenethiol
Description2-Methyl-3-thiophenethiol, also known as 2-methyl-thiopene-3-thiol or 2-methyl-3-mercaptothiophene, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-3-thiophenethiol is a medicinal tasting compound.
CAS Number2527-76-6
Structure
Thumb
Synonyms
SynonymSource
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
2-methyl-3-thiophenthiolbiospider
3-Thiophenethiol, 2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.5ALOGPS
logP2.49ChemAxon
logS-2.8ALOGPS
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
Chemical FormulaC5H6S2
IUPAC name2-methylthiophene-3-thiol
InChI IdentifierInChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3
InChI KeyAQXLMAYNBMTBHD-UHFFFAOYSA-N
Isomeric SMILESCC1=C(S)C=CS1
Average Molecular Weight130.231
Monoisotopic Molecular Weight129.991091572
Classification
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

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.11%; H 4.64%; S 49.24%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-004i-9500000000-86b71280d7c3fb768b22Spectrum
Predicted GC-MS2-Methyl-3-thiophenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9600000000-e10da7d89b8b9406519dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-7cf5dc56b04202f0378cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2900000000-12c9beb76637c5b45ff3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-6cc2c4e5750ed3e84216Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-edb0e1e3608ca7267cc4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-ee8b3f6d7a342df05897Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9700000000-ced680bd7e5fb14785daSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9200000000-68516197e98851d18908Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9700000000-8cd0989badbec7c6d28eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-0e0183a664b6901eafe0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-6900000000-758024ae453c389bf0bcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9100000000-bea390bbb07d3be0aa5eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uka-9000000000-aaad895aabfe29c58cb5Spectrum
NMR
TypeDescriptionView
ChemSpider ID68184
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID75664
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39787
CRC / DFC (Dictionary of Food Compounds) IDLYZ94-A:LYZ94-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID2527-76-6
GoodScent IDrw1530931
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
medicine
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
medicinal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference