3,3'-Dithiobis[4,5-dihydro-2-methylfuran] (CHEM032991)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:51:15 UTC
Update Date2016-11-09 01:20:49 UTC
Accession NumberCHEM032991
Identification
Common Name3,3'-Dithiobis[4,5-dihydro-2-methylfuran]
ClassSmall Molecule
DescriptionA member of the class of dihydrofurans that is disulfane in which both hydrogen's are substituted by 2-methyl-4,5-dihydrofuran-3-yl groups. It is a flavouring agent found in meat.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,4'-Dithiobis(5-methyl-2,3-dihydrofuran)ChEBI
5-Methyl-4-[(5-methyl-2,3-dihydrofuran-4-yl)disulfanyl]-2,3-dihydrofuranChEBI
Bis(2-methyl-4,5-dihydro-3-furyl)disulfideChEBI
5-Methyl-4-[(5-methyl-2,3-dihydrofuran-4-yl)disulphanyl]-2,3-dihydrofuranGenerator
Bis(2-methyl-4,5-dihydro-3-furyl)disulphideGenerator
Bis(2-methyl-4,5-dihydro-3-furyl) disulfideHMDB
5-Methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulphanyl]-2,3-dihydrofuranGenerator
Chemical FormulaC10H14O2S2
Average Molecular Mass230.347 g/mol
Monoisotopic Mass230.044 g/mol
CAS Registry Number85196-66-3
IUPAC Name5-methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-2,3-dihydrofuran
Traditional Name2-methyl-3-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-4,5-dihydrofuran
SMILESCC1=C(CCO1)SSC1=C(C)OCC1
InChI IdentifierInChI=1S/C10H14O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H2,1-2H3
InChI KeyKMPMFKJGGUSVMW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassNot Available
Direct ParentDihydrofurans
Alternative Parents
Substituents
  • Dihydrofuran
  • Organic disulfide
  • Oxacycle
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility1.01 g/LALOGPS
logP2.75ALOGPS
logP0.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.39 m³·mol⁻¹ChemAxon
Polarizability23.46 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, Positivesplash10-003r-9520000000-76c580c4469b7f33c153Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-8690000000-19a732b490e695b688c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1910000000-9694fa30b568329c34f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9100000000-8a20b4ca9301507e4275Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1490000000-b6352145289bcaa79d21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vi-2920000000-8b8b2c00f1c24e2fc277Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-792ffbe03d0a0bdf9157Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9100000000-c3aea9f24c618d78b6eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9100000000-db2a963dd87eb4c05750Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rx-9200000000-67aa67ff50cfde34c54bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0920000000-93095636fdca369427f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4900000000-298a15dd84439246d160Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9800000000-7040a895c7a2b7a5e5e1Spectrum
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 IDHMDB0039670
FooDB IDFDB019299
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID458716
ChEBI ID172469
PubChem Compound ID526180
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.