Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:47 UTC
Update Date2022-03-07 02:54:48 UTC
HMDB IDHMDB0036167
Secondary Accession Numbers
  • HMDB36167
Metabolite Identification
Common NameBis(2,5-dimethyl-3-furanyl) disulfide
DescriptionBis(2,5-dimethyl-3-furanyl) disulfide 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. Bis(2,5-dimethyl-3-furanyl) disulfide is a meaty tasting compound. Based on a literature review very few articles have been published on Bis(2,5-dimethyl-3-furanyl) disulfide.
Structure
Data?1563862831
Synonyms
ValueSource
Bis(2,5-dimethyl-3-furanyl) disulphideGenerator
3,3'-Dithiobis(2,5-dimethyl-furanHMDB
3,3'-Dithiobis(2,5-dimethylfuran)HMDB
3,3'-Dithiobis[2,5-dimethyl-furanHMDB
3,3'-Dithiobis[2,5-dimethylfuran], 9ci, 8ciHMDB
Bis(2,5-dimethyl-3-furyl) disulfideHMDB
FEMA 3476HMDB
3-[(2,5-Dimethylfuran-3-yl)disulphanyl]-2,5-dimethylfuranGenerator
Chemical FormulaC12H14O2S2
Average Molecular Weight254.368
Monoisotopic Molecular Weight254.043521072
IUPAC Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
Traditional Name3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran
CAS Registry Number28588-73-0
SMILES
CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1
InChI Identifier
InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3
InChI KeyJDWCALSZHJBMIQ-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
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point110.00 to 111.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility0.76 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.573 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.28ALOGPS
logP3.65ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.09 m³·mol⁻¹ChemAxon
Polarizability26.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.87831661259
DarkChem[M-H]-155.98131661259
DeepCCS[M+H]+162.80130932474
DeepCCS[M-H]-160.44330932474
DeepCCS[M-2H]-193.8930932474
DeepCCS[M+Na]+169.03530932474
AllCCS[M+H]+152.332859911
AllCCS[M+H-H2O]+148.532859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-151.432859911
AllCCS[M+Na-2H]-151.132859911
AllCCS[M+HCOO]-150.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bis(2,5-dimethyl-3-furanyl) disulfideCC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O12135.3Standard polar33892256
Bis(2,5-dimethyl-3-furanyl) disulfideCC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O11777.5Standard non polar33892256
Bis(2,5-dimethyl-3-furanyl) disulfideCC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O11790.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8950000000-69a2fc73059db9ba5b862017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Positive-QTOFsplash10-0a4i-3290000000-1691f762f2e7525f22482016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Positive-QTOFsplash10-08fr-4590000000-317be92494bc0d48d6502016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Positive-QTOFsplash10-000f-9200000000-edecec0990599f3e7bb32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Negative-QTOFsplash10-0udi-0290000000-17bce2bcfc78b0e72de62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Negative-QTOFsplash10-004i-4920000000-63805c16bf5684ff5c8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Negative-QTOFsplash10-066v-9620000000-f10a90e9ea714c4561662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Positive-QTOFsplash10-004i-1910000000-e20d341e97264e86f6022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Positive-QTOFsplash10-004i-6900000000-487aae7a4cf5c593915e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Positive-QTOFsplash10-005d-9410000000-a049a49e9b35230de2a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 10V, Negative-QTOFsplash10-004i-0920000000-cbd8819f5315b1321f902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 20V, Negative-QTOFsplash10-0zj1-8900000000-589d50fc5269617528d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2,5-dimethyl-3-furanyl) disulfide 40V, Negative-QTOFsplash10-08fv-5900000000-63de8b5b58b2503dafaa2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015021
KNApSAcK IDNot Available
Chemspider ID557342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound642117
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .