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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:01:55 UTC
Update Date2019-07-23 06:17:43 UTC
HMDB IDHMDB0035088
Secondary Accession Numbers
  • HMDB35088
Metabolite Identification
Common NameFurfuryl thioacetate
DescriptionFurfuryl thioacetate is found in coffee and coffee products. Furfuryl thioacetate is present in roasted sesame seed oil, meat flavours and coffe
Structure
Data?1563862663
Synonyms
ValueSource
Acetic acid, thio-, S-furfuryl esterHMDB
Ethanethioic acid, S-(2-furanylmethyl) esterHMDB
FEMA 3162HMDB
Furfurylthiol acetateHMDB
S-(2-Furanylmethyl) ethanethioateHMDB
S-(2-Furanylmethyl)ethanethioate, 9ciHMDB
S-(2-Furylmethyl) ethanethioateHMDB
S-Furfuryl ethanethioateHMDB
S-Furfuryl thioacetateHMDB
Chemical FormulaC7H8O2S
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
IUPAC Name1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one
Traditional Name1-[(furan-2-ylmethyl)sulfanyl]ethanone
CAS Registry Number13678-68-7
SMILES
CC(=O)SCC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyLQOUTUIIYXYBQW-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
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility1.13 g/LALOGPS
logP1.07ALOGPS
logP1.2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.92 m³·mol⁻¹ChemAxon
Polarizability15.94 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-1bb619c0a682b157dfb5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-0900000000-81c85a2e16b7d620ef11JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-1900000000-72051f00c579a20b3a1fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-9800000000-19fba68d31590aa2842bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-0900000000-c84b72773eef77a0956eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-4900000000-fc3058d942dbd0842ca1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-2fc3da2b000f4820c5bcJSpectraViewer | MoNA
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 IDFDB013715
KNApSAcK IDNot Available
Chemspider ID55565
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61660
PDB IDNot Available
ChEBI 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.. .