Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2015-07-20 22:23:18 UTC
Primary IDFDB008537
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Thiophenemethanethiol
DescriptionFlavouring ingredient
CAS Number6258-63-5
Structure
Thumb
Synonyms
SynonymSource
2-(Mercaptomethyl)thiopheneHMDB
2-Thenyl mercaptanHMDB
2-ThenylmercaptanHMDB
2-ThenylthiolHMDB
2-ThienylmethanethiolHMDB
2-ThiophenemethenethiolHMDB
Thenyl mercaptanHMDB
Thiophene-2-methanethiolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.73ALOGPS
logP2.37ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.95 m³·mol⁻¹ChemAxon
Polarizability13.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H6S2
IUPAC namethiophen-2-ylmethanethiol
InChI IdentifierInChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyGCZQHDFWKVMZOE-UHFFFAOYSA-N
Isomeric SMILESSCC1=CC=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
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 PointBp15 86°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd19.54 1.17DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9200000000-1a10fdeef386965883ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-fd4c5496c910a0bf0d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-d11642303a2a37cdc48eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uej-9000000000-598c6ff4dc6b3727a2a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-bdb94b5d422ad73a64f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-9700000000-ea39e2ed081a2fd6f475View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-0459a85c6e605c8c3961View in MoNA
ChemSpider ID72624
ChEMBL IDCHEMBL152603
KEGG Compound IDNot Available
Pubchem Compound ID80408
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31853
CRC / DFC (Dictionary of Food Compounds) IDDNB44-M:DNB44-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID6258-63-5
GoodScent IDrw1034941
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
sulfur
  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
roast
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  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