FURFURYL 2-METHYL-3-FURYL DISULFIDE (CHEM005785)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:33 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005785
Identification
Common NameFURFURYL 2-METHYL-3-FURYL DISULFIDE
ClassSmall Molecule
DescriptionFurfuryl 2-methyl-3-furyl disulfide is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Furfuryl 2-methyl-3-furyl disulphideGenerator
(2-Methyl-3-furanyl) (2-furfuryl) disulfideHMDB
(2-Methylfuryl-3) furfuryl disulfideHMDB
1-Ethyltridecyl 2-furoateHMDB
2-Furancarboxylic acid, 3-pentadecyl esterHMDB
2-Furfuryl 2-methyl-3-furyl disulfideHMDB
2-Methyl-3-(2-furanylmethyldithio)furanHMDB
2-Methyl-3-furyl 2-furylmethyl disulphideHMDB
2-Methyl-3-[(2-furyl-methyl)dithio]furanHMDB
3-{[(furan-2-yl)methyl]disulphanyl}-2-methylfuranHMDB
Chemical FormulaC10H10O2S2
Average Molecular Mass226.315 g/mol
Monoisotopic Mass226.012 g/mol
CAS Registry Number109537-55-5
IUPAC Name3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran
Traditional Name3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran
SMILESCC1=C(SSCC2=CC=CO2)C=CO1
InChI IdentifierInChI=1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3
InChI KeyFVCZDGBJCOHRKY-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
  • 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 Solubility0.043 g/LALOGPS
logP3.4ALOGPS
logP2.83ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.55 m³·mol⁻¹ChemAxon
Polarizability23.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4910000000-43e2f9fe5aed068af7d5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0490000000-224313e76c5fdeb75d83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1970000000-7e8c0195148e59a9bb9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-044r-9400000000-dc80218c9ce42763fe38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-9919cbbe40d835245197Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-8c1a08bab3e643d8d8edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03du-5900000000-205f3d1d2b9f2878dfa2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9100000000-e7b69fd1c5c6a5c56239Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-99c89410fb1715bb9eb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9200000000-c65a84842ad5ac3a30b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-044l-3910000000-61a1151ef10c028bd93dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l3-9500000000-d2f85bcb91227686d7c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ec-9300000000-d1540b7bdf0035ffdd26Spectrum
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 IDHMDB0032288
FooDB IDFDB009456
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID459073
ChEBI IDNot Available
PubChem Compound ID526616
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.