Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2019-11-26 03:04:15 UTC
Primary IDFDB010899
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Methylthiomethyl)furan
Description2-(Methylthiomethyl)furan 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-(Methylthiomethyl)furan is a garlic, horseradish, and onion tasting compound. 2-(Methylthiomethyl)furan has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-(methylthiomethyl)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Methylthiomethyl)furan.
CAS Number1438-91-1
Structure
Thumb
Synonyms
SynonymSource
2-((methylthio)Methyl)-furanHMDB
2-((methylthio)Methyl)furanHMDB
2-(methylthio)MethylfuranHMDB
2-Furfuryl methyl sulfideHMDB
2-Furfuryl methyl sulphideHMDB
2-[(Methylsulfanyl)methyl]furanHMDB
2-[(methylthio)Methyl]-furanHMDB
FEMA 3160HMDB
Furfuryl methyl sulfideHMDB
Methyl furfuryl sulfideHMDB
2-[(Methylsulphanyl)methyl]furanGenerator
2-((Methylthio)methyl)furanbiospider
2-(Methylthio)methylfuranbiospider
2-(Methylthiomethyl)furandb_source
2-[(methylthio)Methyl]furanMetaCyc
2-furfuryl methyl sulfidebiospider
Furan, 2-((methylthio)methyl)-biospider
Furan, 2-[(methylthio)methyl]-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP1.79ALOGPS
logP1.75ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.1 m³·mol⁻¹ChemAxon
Polarizability13.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H8OS
IUPAC name2-[(methylsulfanyl)methyl]furan
InChI IdentifierInChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3
InChI KeySKSFHXVDHVKIBN-UHFFFAOYSA-N
Isomeric SMILESCSCC1=CC=CO1
Average Molecular Weight128.192
Monoisotopic Molecular Weight128.029585568
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
  • Oxacycle
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.22%; H 6.29%; O 12.48%; S 25.01%DFC
Melting PointNot Available
Boiling PointBp28 62-63°DFC
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 Indexn22.5D 1.5210DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Methylthiomethyl)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9100000000-a7916b99719049985af6Spectrum
Predicted GC-MS2-(Methylthiomethyl)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-c0c5c8052a3046e7e450Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-c4b3c679fef03e44f47bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-9500000000-51b2b513d8b5ccf33f4cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-0b648f12a2230def56e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-8900000000-191f1b0041b412f55779Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-62d05e1f2bbc4f6c1bd5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-9434ac1bfaa1bd4d3b12Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9100000000-a6f7b7fd2e2a655fb148Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-9000000000-733cc740a0f22aea1892Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-8ec99cfefe8b612dd61aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-6900000000-a14ab0093266e18a3261Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-4cbbbd71a6a7ba919690Spectrum
NMRNot Available
ChemSpider ID452683
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID518937
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32916
CRC / DFC (Dictionary of Food Compounds) IDFTR38-B:FTR39-C
EAFUS ID1427
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024361
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
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
horseradish
  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