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Showing Compound 2-Thiophenemethanethiol (FDB008537)

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
Description2-Thiophenemethanethiol 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-Thiophenemethanethiol is a coffee, fishy, and roast tasting compound. Based on a literature review a significant number of articles have been published on 2-Thiophenemethanethiol.
CAS Number6258-63-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Thiophenemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9200000000-1a10fdeef386965883ddSpectrum
Predicted GC-MS2-Thiophenemethanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-fd4c5496c910a0bf0d532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-d11642303a2a37cdc48e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uej-9000000000-598c6ff4dc6b3727a2a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-bdb94b5d422ad73a64f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-9700000000-ea39e2ed081a2fd6f4752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-0459a85c6e605c8c39612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-4900000000-f2fbae062ced633633d82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ai-9500000000-cf3a0eca90cfaf12341a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-11032f79692cc0fdf57d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-7900000000-3520dd2bf0771169c0282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-bc6c4c118658f31223122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-9000000000-5ef1370f36052cad65952021-09-22View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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