Back to Compounds

Showing Compound 2-Thiophenethiol (FDB000914)

Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2015-07-20 21:35:53 UTC
Primary IDFDB000914
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Thiophenethiol
Description2-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-Thiophenethiol is a burnt, caramel, and coffee tasting compound. Based on a literature review very few articles have been published on 2-Thiophenethiol.
CAS Number7774-74-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-MercaptothiopheneHMDB
2-Thienyl hydrosulfideHMDB
2-Thienyl mercaptanHMDB
2-ThienylthiolHMDB
FEMA 3062HMDB
ThienylmercaptanHMDB
Thiophene-2-thiolHMDB
2-thienylthiolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.18ALOGPS
logP2.01ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.85ChemAxon
pKa (Strongest Basic)-8.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.33 m³·mol⁻¹ChemAxon
Polarizability11.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H4S2
IUPAC namethiophene-2-thiol
InChI IdentifierInChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
InChI KeySWEDAZLCYJDAGW-UHFFFAOYSA-N
Isomeric SMILESSC1=CC=CS1
Average Molecular Weight116.205
Monoisotopic Molecular Weight115.975441508
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

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 41.34%; H 3.47%; S 55.19%DFC
Melting PointNot Available
Boiling PointBp5 53-56°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.24DFC
Refractive Indexn20D 1.6130DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Thiophenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-9700000000-941baa5206d635680710Spectrum
Predicted GC-MS2-Thiophenethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-1e07ed4a5279c937cf042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9800000000-9d6fe29e4089cff42c082016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01c3-9400000000-fbfdb77abe849595e37a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-835ce781725c1fb00baf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-ba10ba1364d3501ec9942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9400000000-461f2fbf366d4dea59c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9200000000-f54aced1ba98e5634ca82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-8900000000-1e9786efc5cd52c467df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1900000000-1be966c5afbe187a4f212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-83c7d2538e75d92bf9452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9700000000-16603e7ceadb8070c6512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-2e925f027190497899fd2021-09-22View Spectrum
NMRNot Available
ChemSpider ID455932
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID522674
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29720
CRC / DFC (Dictionary of Food Compounds) IDBMN53-T:BMN53-T
EAFUS ID3658
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1057671
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
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference