Record Information
Version1.0
Creation date2010-04-08 22:14:40 UTC
Update date2018-05-29 01:43:53 UTC
Primary IDFDB019911
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-3-(methyldithio)furan
DescriptionOccurs in coffee and whisky aromaand is) also reported in hydrogenated vegetable oil. Flavour ingredient. 2-Methyl-3-(methyldithio)furan is found in alcoholic beverages, coffee and coffee products, and fats and oils.
CAS Number65505-17-1
Structure
Thumb
Synonyms
SynonymSource
(2-Methylfuryl-3)methyl disulfideHMDB
2-Methyl-3-(methyldithio)-furanHMDB
2-Methyl-[3-methyldithio]-furaneHMDB
Disulfide, 2-methyl-3-furyl methylHMDB
FEMA 3573HMDB
Furan, 2-methyl-3-(methyldithio)HMDB
Methyl 2-methyl-3-furanyl disulfideHMDB
Methyl 2-methyl-3-furyl disulfideHMDB
2-Methyl-3-(methyldisulphanyl)furanGenerator
Furan, 2-methyl-3-(methyldithio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.32ALOGPS
logP2.3ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.47 m³·mol⁻¹ChemAxon
Polarizability16.18 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H8OS2
IUPAC name2-methyl-3-(methyldisulfanyl)furan
InChI IdentifierInChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3
InChI KeySRUTWBWLFKSTIS-UHFFFAOYSA-N
Isomeric SMILESCSSC1=C(C)OC=C1
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
  • 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
OntologyShould have ontology for this compound
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 PointBp36 37°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.2DFC
Refractive Indexn20D 1.5718DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-3900000000-6c7300ce6004779badb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-05b0f1f417d0cc04d2b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-fb60a5c7e57c20e17686View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07i5-9200000000-689b7bb2482878a141e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-02f1b422694b7cf2274eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06r6-9400000000-cfd39b68e76d566d0ca7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9200000000-365e319187f32b882abfView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID43352
ChEMBL IDCHEMBL3184459
KEGG Compound IDNot Available
Pubchem Compound ID47649
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40199
CRC / DFC (Dictionary of Food Compounds) IDMFW28-C:MFW28-C
EAFUS ID2395
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID65505-17-1
GoodScent IDrw1036881
SuperScent ID47649
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
cooked meat
  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
thiamin
  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
sulfurous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peanut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pepper
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
meaty
  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.
onion
  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.
beef
  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