Record Information
Version1.0
Creation date2010-04-08 22:12:02 UTC
Update date2019-11-26 03:12:09 UTC
Primary IDFDB015753
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2-Furanylmethyl) methyl disulfide
Description2-[(Methyldisulfanyl)methyl]furan, also known as 2-[(methyldisulfanyl)methyl]furan or 2-[(methyldisulfanyl)methyl]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-[(Methyldisulfanyl)methyl]furan is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-[(Methyldisulfanyl)methyl]furan is an alliaceous, coffee, and fishy. 2-[(Methyldisulfanyl)methyl]furan has been detected, but not quantified in, a few different foods, such as cereals and cereal products, coffee and coffee products, and fats and oils. This could make 2-[(methyldisulfanyl)methyl]furan a potential biomarker for the consumption of these foods.
CAS Number57500-00-2
Structure
Thumb
Synonyms
SynonymSource
2-[(Methyldisulphanyl)methyl]furanGenerator
2-((Methyldithio)methyl)-furanHMDB
2-((Methyldithio)methyl)furanHMDB
2-(Methyldithiomethyl)furan, 9ci, 8ciHMDB
2-Furfuryl methyl disulfideHMDB
2-Furfurylmethyl-disulphideHMDB
2-[(Methyldithio)methyl]-furanHMDB
2-[(Methyldithio)methyl]furanHMDB
FEMA 3362HMDB
Furfuryl methyl disulfideHMDB
Furfuryl methyl disulphideHMDB
Methyl 2-furylmethyl disulfideHMDB
Methyl furfuryl disulfideHMDB
2-[(Methyldisulfanyl)methyl]furanHMDB
2-(Methyldithiomethyl)furan, 9CI, 8CIdb_source
2-[(methyldithio)methyl]furanbiospider
2-furfuryl methyl disulfidebiospider
2-furfurylmethyl-disulphidebiospider
Furan, 2-((methyldithio)methyl)-biospider
Furan, 2-[(methyldithio)methyl]-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP1.94ALOGPS
logP1.88ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.23 m³·mol⁻¹ChemAxon
Polarizability16.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8OS2
IUPAC name2-[(methyldisulfanyl)methyl]furan
InChI IdentifierInChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
InChI KeyCLSLQQCDHOZMDT-UHFFFAOYSA-N
Isomeric SMILESCSSCC1=CC=CO1
Average Molecular Weight160.257
Monoisotopic Molecular Weight160.001656258
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
  • Dialkyldisulfide
  • Organic disulfide
  • Oxacycle
  • Sulfenyl compound
  • 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

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.97%; H 5.03%; O 9.98%; S 40.02%DFC
Melting PointNot Available
Boiling PointBp0.8 60-61°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.08DFC
Refractive Indexn20D 1.5661DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-25f1d799d5da74f88f83JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-a0c3e66cf3c386cbf7afJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-5a028630ae9e8f454e2aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9400000000-5c52340395e0a1b0e038JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-fd286c78dd29cc1a0186JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dm-9500000000-0db51a416ca9de8eb185JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01px-9200000000-844257d46a9046434b06JSpectraViewer
ChemSpider ID55965
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62131
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36807
CRC / DFC (Dictionary of Food Compounds) IDKHH24-T:KHH24-T
EAFUS ID2332
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID57500-00-2
GoodScent IDrw1008731
SuperScent ID62131
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
smoke
  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
fishy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfury
  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.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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