BIS(2-METHYL-3-FURYL) DISULFIDE (CHEM004850)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:55:35 UTC
Update Date2016-11-09 01:09:26 UTC
Accession NumberCHEM004850
Identification
Common NameBIS(2-METHYL-3-FURYL) DISULFIDE
ClassSmall Molecule
DescriptionA member of the class of furans that is disulfane in which both hydrogen's are substituted by 2-methylfuran-3-yl groups. It is a flavouring agent found in meat.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Bis(2-methylfuran-3-yl)disulfaneChEBI
2-Methyl-3-[(2-methylfuran-3-yl)disulfanyl]furanChEBI
3,3'-Dithio-2,2'-dimethyldifuranChEBI
3,3'-Dithiobis(2-methylfuran)ChEBI
Bis(2-methyl-3-furanyl) disulfideChEBI
Bis(2-methyl-3-furyl) disulfideChEBI
Bis(2-methyl-3-furyl)disulphideChEBI
FEMA 3259ChEBI
1,2-Bis(2-methylfuran-3-yl)disulphaneGenerator
2-Methyl-3-[(2-methylfuran-3-yl)disulphanyl]furanGenerator
Bis(2-methyl-3-furanyl) disulphideGenerator
Bis(2-methyl-3-furyl) disulphideGenerator
Bis(2-methyl-3-furyl)disulfideGenerator
2-Methyl-3-furyl disulfideHMDB
3,3'-Dithiobis(2-methyl-furanHMDB
3,3'-Dithiobis[2-methyl-furanHMDB
Bis(2-methyl-3-furyi)-disulfideHMDB
Bis(2-methylfuryl) disulfideHMDB
Bis-(2-methyl-3-furyl)-disulphideHMDB
Bis-(2-methylfuryl-3-) disulfideHMDB
Bis-[(2-methylfuryl-3)] disulfideHMDB
Chemical FormulaC10H10O2S2
Average Molecular Mass226.315 g/mol
Monoisotopic Mass226.012 g/mol
CAS Registry Number28588-75-2
IUPAC Name2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
Traditional Name2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
SMILESCC1=C(SSC2=C(C)OC=C2)C=CO1
InChI IdentifierInChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3
InChI KeyOHDFENKFSKIFBJ-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 Solubility0.04 g/LALOGPS
logP3.81ALOGPS
logP3.25ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.79 m³·mol⁻¹ChemAxon
Polarizability22.26 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-2910000000-cdb4efbaa82b9b108b49Spectrum
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-0290000000-0dc77ae1e33b5f290c53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0490000000-32873febf58206c30575Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-044r-9400000000-46d9a0378ccfe9acc998Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c4dd5de4fdc36365c566Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2920000000-3f3cbd8e03c0bc7e3e55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-9e29374b2b2440aa28b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-0910000000-95917524accec18b6393Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-3900000000-0cfc6df2cbe67dc0f058Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-6900000000-505d9ee1f301e572bdfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-b593a34adf581c3d9d54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9700000000-6bf8cd06aa54ed8a9187Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-9500000000-ed12606a67618ad88e93Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0040201
FooDB IDFDB019913
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID459081
ChEBI ID172109
PubChem Compound ID526624
Kegg Compound IDNot Available
YMDB IDYMDB01453
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12568564
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12720398
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18324771
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19358532
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23017405
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25466091
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=30372917
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=30654581
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=31957444
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=33102877
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16. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.