METHYL FURFURYL DISULFIDE (CHEM006585)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:15:32 UTC
Update Date2016-11-09 01:09:46 UTC
Accession NumberCHEM006585
Identification
Common NameMETHYL FURFURYL DISULFIDE
ClassSmall Molecule
Description(2-Furanylmethyl) methyl disulfide is found in animal foods. (2-Furanylmethyl) methyl disulfide is a flavouring ingredient. (2-Furanylmethyl) methyl disulfide is a constituent of wheat bread aroma, meat flavours, coffee and roasted sesame seed oil.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2-Furanylmethyl) methyl disulphideGenerator
2-((methyldithio)Methyl)-furanHMDB
2-((methyldithio)Methyl)furanHMDB
2-(Methyldithiomethyl)furan, 9ci, 8ciHMDB
2-Furfuryl methyl disulfideHMDB
2-Furfurylmethyl-disulphideHMDB
2-[(Methyldisulfanyl)methyl]furanHMDB
2-[(methyldithio)Methyl]-furanHMDB
2-[(methyldithio)Methyl]furanHMDB
FEMA 3362HMDB
Furfuryl methyl disulfideHMDB
Furfuryl methyl disulphideHMDB
Methyl 2-furylmethyl disulfideHMDB
Methyl furfuryl disulfideHMDB
2-[(Methyldisulphanyl)methyl]furanGenerator
Chemical FormulaC6H8OS2
Average Molecular Mass160.257 g/mol
Monoisotopic Mass160.002 g/mol
CAS Registry Number57500-00-2
IUPAC Name2-[(methyldisulfanyl)methyl]furan
Traditional Name2-[(methyldisulfanyl)methyl]furan
SMILESCSSCC1=CC=CO1
InChI IdentifierInChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
InChI KeyCLSLQQCDHOZMDT-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-25f1d799d5da74f88f83Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-a0c3e66cf3c386cbf7afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-5a028630ae9e8f454e2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9400000000-5c52340395e0a1b0e038Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-fd286c78dd29cc1a0186Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dm-9500000000-0db51a416ca9de8eb185Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01px-9200000000-844257d46a9046434b06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-6b581d8fe9e637bfdf33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-9800000000-df8d221a05c0f5217707Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-74ddd4e723b0224dab53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fu-9400000000-3134d0830c836f0ccb00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-9500000000-176032cb9b2dcecfb599Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-59a9a2714ebf3e606379Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036807
FooDB IDFDB015753
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55965
ChEBI IDNot Available
PubChem Compound ID62131
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.