Record Information
Version1.0
Creation date2010-04-08 22:10:52 UTC
Update date2018-01-23 19:29:34 UTC
Primary IDFDB013715
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFurfuryl thioacetate
DescriptionPresent in roasted sesame seed oil, meat flavours and coffee. Furfuryl thioacetate is found in coffee and coffee products and fats and oils.
CAS Number13678-68-7
Structure
Thumb
Synonyms
SynonymSource
1-{[(furan-2-yl)methyl]sulphanyl}ethan-1-oneGenerator
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
Acetic acid, thio-, s-furfuryl esterbiospider
Furfuryl thioacetatedb_source
S-(2-Furanylmethyl)ethanethioate, 9CIdb_source
S-furfuryl ethanethioatebiospider
S-furfuryl thioacetatebiospider
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
Chemical FormulaC7H8O2S
IUPAC name1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one
InChI IdentifierInChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyLQOUTUIIYXYBQW-UHFFFAOYSA-N
Isomeric SMILESCC(=O)SCC1=CC=CO1
Average Molecular Weight156.202
Monoisotopic Molecular Weight156.02450019
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
  • 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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.82%; H 5.16%; O 20.49%; S 20.53%DFC
Melting PointNot Available
Boiling PointBp12 90-92°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.17DFC
Refractive Indexn20D 1.5260DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9200000000-1bb619c0a682b157dfb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-0900000000-81c85a2e16b7d620ef11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-1900000000-72051f00c579a20b3a1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-9800000000-19fba68d31590aa2842bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-0900000000-c84b72773eef77a0956eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-4900000000-fc3058d942dbd0842ca1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-2fc3da2b000f4820c5bcView in MoNA
ChemSpider ID55565
ChEMBL IDCHEMBL3188298
KEGG Compound IDNot Available
Pubchem Compound ID61660
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35088
CRC / DFC (Dictionary of Food Compounds) IDFTR38-B:JGG20-S
EAFUS ID1433
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID13678-68-7
GoodScent IDrw1024401
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
roast
  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
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  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.
nutty
  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