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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2019-07-23 06:12:06 UTC
HMDB IDHMDB0032915
Secondary Accession Numbers
  • HMDB32915
Metabolite Identification
Common Name2-Furanmethanethiol
Description2-Furanmethanethiol is found in animal foods. 2-Furanmethanethiol is a flavour ingredient used in coffee aroma. Formed by thermal treatment of cysteine/ribose mixtures. 2-Furanmethanethiol is present in cooked meats, popcorn, wheat bread, roasted coffee and roasted sesame seed oil.
Structure
Data?1563862326
Synonyms
ValueSource
(2-Furanyl)methylmercaptanHMDB
2-(Mercaptomethyl)furanHMDB
2-FuranmethanthiolHMDB
2-Furfuryl mercaptanHMDB
2-FurfurylmercaptanHMDB
2-FurfurylthiolHMDB
2-FurylmethanethiolHMDB
2-Furylmethyl mercaptanHMDB
2-MercaptomethylfuranHMDB
alpha-Furfuryl mercaptanHMDB
FEMA 2493HMDB
Furfuryl mercaptanHMDB
Furfuryl thiolHMDB
Chemical FormulaC5H6OS
Average Molecular Weight114.166
Monoisotopic Molecular Weight114.013935504
IUPAC Namefuran-2-ylmethanethiol
Traditional Name2-furanmethanethiol
CAS Registry Number98-02-2
SMILES
SCC1=CC=CO1
InChI Identifier
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
InChI KeyZFFTZDQKIXPDAF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as heteroaromatic compounds. These 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
  • Furan
  • Oxacycle
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP1.68ALOGPS
logP1.36ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.71ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.45 m³·mol⁻¹ChemAxon
Polarizability11.78 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-9100000000-01c988ea4c8eef60d16cJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ue9-9100000000-01c988ea4c8eef60d16cJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-a94020ddac754edea370JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-f8e91e8f9a5b40eac291JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3900000000-a15deda158b31ee0e33eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fss-9100000000-c800318a19d707f6b2d3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-f0c281eb15b0bff10019JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-d9157cee98fb1daf0ec4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-9000000000-ea5a0f8e2434e395615aJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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
FoodDB IDFDB010898
KNApSAcK IDNot Available
Chemspider ID7085
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7363
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .