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Showing Compound S-(2-Furanylmethyl) methanethioate (FDB016861)

Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:31 UTC
Primary IDFDB016861
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-(2-Furanylmethyl) methanethioate
DescriptionS-(2-Furanylmethyl) methanethioate 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. S-(2-Furanylmethyl) methanethioate is a butterscotch, coffee, and horseradish tasting compound. Based on a literature review a significant number of articles have been published on S-(2-Furanylmethyl) methanethioate.
CAS Number59020-90-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
S-(2-Furanylmethyl) methanethioic acidGenerator
2-Furanmethanethiol formateHMDB
3-(2-Furanylmethyl) methanethioateHMDB
FEMA 3158HMDB
Furfuryl mercaptan formateHMDB
Furfuryl thioformateHMDB
Furfurylthiol formateHMDB
Methanethioic acid, 3-(2-furanylmethyl) esterHMDB
Methanethioic acid, S-(2-furanylmethyl) esterHMDB
S-(2-Furylmethyl) methanethioateHMDB
{[(furan-2-yl)methyl]sulphanyl}carbaldehydeGenerator
S-(2-Furanylmethyl) methanethioatedb_source
Predicted Properties
PropertyValueSource
Water Solubility3 g/LALOGPS
logP0.59ALOGPS
logP1.15ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.42 m³·mol⁻¹ChemAxon
Polarizability13.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H6O2S
IUPAC name[(furan-2-ylmethyl)sulfanyl]carbaldehyde
InChI IdentifierInChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2
InChI KeyGFAOAYJTEVHTLA-UHFFFAOYSA-N
Isomeric SMILESO=CSCC1=CC=CO1
Average Molecular Weight142.176
Monoisotopic Molecular Weight142.008850126
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
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.69%; H 4.25%; O 22.51%; S 22.55%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-(2-Furanylmethyl) methanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9200000000-f84884a2f7f3bc2c4e02Spectrum
Predicted GC-MSS-(2-Furanylmethyl) methanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSS-(2-Furanylmethyl) methanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-3b51c5c1186700a48b902016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-5900000000-318957701c2c44ac5c312016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9300000000-67ca741db7c57a73909e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-d99d9cf1044e97be34b42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-7900000000-adc81274273dfeedee352016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-115j-9100000000-87ce41ea7b5ee3c1fcdc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-9400000000-4639a5b0f0d29c8873762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-7c1ddbcdbc38fa95a75b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-9000000000-a79b862d91c6afe4e00e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-09e536f19b3fb08b32e02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3900000000-36c4670cd33741554c8b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07w9-9200000000-1850cf3e81f8879d435c2021-09-23View Spectrum
NMRNot Available
ChemSpider ID55975
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62144
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37731
CRC / DFC (Dictionary of Food Compounds) IDFTR38-B:KTO62-S
EAFUS ID1406
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035351
SuperScent ID62144
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
horseradish
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
butterscotch
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tropica
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfurous
  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.
nutty
  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 ReferenceNot Available