Showing metabocard for 2-(Furan-2-ylmethyldisulfanylmethyl)furan (BMDB0063719)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:47:37 UTC
Update Date2020-06-04 20:38:08 UTC
BMDB IDBMDB0063719
Secondary Accession Numbers
  • BMDB63719
Metabolite Identification
Common Name2-(Furan-2-ylmethyldisulfanylmethyl)furan
DescriptionBis(2-furanylmethyl) 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. Based on a literature review very few articles have been published on Bis(2-furanylmethyl) disulfide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(2-furanylmethyl) disulphideGenerator
2,2'-(Dithiobis(methylene))bis-furanHMDB
2,2'-(Dithiobis(methylene))bisfuranHMDB
2,2'-(Dithiodimethylene)di-furanHMDB
2,2'-(Dithiodimethylene)difuranHMDB
2,2'-[Dithiobis(methylene)]bis-furanHMDB
2,2'-[Dithiobis(methylene)]bisfuranHMDB
2,2'-[Dithiobis(methylene)]bisfuran, 9ciHMDB
2-([(2-Furylmethyl)disulfanyl]methyl)furanHMDB
2-Difurfuryl disulfideHMDB
2-Furfuryl disulfideHMDB
Bis(2-furfuryl) disulfideHMDB
Bis(2-furfuryl)disulfideHMDB
Bis(2-furylmethyl) disulphideHMDB
Bis(2-furylmethyl)disulfideHMDB
Bis-(furylmethyl) disulfideHMDB
Bis-2-furfuryldisulphideHMDB
Bis-furfuryl disulfideHMDB
Di-2-furfuryl disulfideHMDB
Difurfuryl disulfideHMDB
DifurfuryldisulfideHMDB
FEMA 3146HMDB
Furfuryl disulfideHMDB
2-({[(furan-2-yl)methyl]disulphanyl}methyl)furanGenerator
Chemical FormulaC10H10O2S2
Average Molecular Weight226.315
Monoisotopic Molecular Weight226.012220944
IUPAC Name2-({[(furan-2-yl)methyl]disulfanyl}methyl)furan
Traditional Name2-{[(furan-2-ylmethyl)disulfanyl]methyl}furan
CAS Registry NumberNot Available
SMILES
C(SSCC1=CC=CO1)C1=CC=CO1
InChI Identifier
InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2
InChI KeyCBJPZHSWLMJQRI-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
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.22ALOGPS
logP2.41ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-695c41cfbd193f9ee2dbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-6513dfd7ccc2c0fe2781View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-1970000000-54dc2e0918efabb6ff5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-8900000000-1e716c0c77cceaca9d0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-d789644f67b7bbc21aacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1910000000-c5a98e6d0877a6f503c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pc-9610000000-433edcf7998fe872054fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1950000000-705199837ef47f0e21f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-9710000000-a03ce2925906065ebc79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-d7bd21f6b85214e3f06fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-914fd82d32599c15e5e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-d90a11ec6203520f359eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9300000000-0c1cf1cfab4f950b5b96View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029988
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001276
KNApSAcK IDNot Available
Chemspider ID19306
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20499
PDB IDNot Available
ChEBI ID855724
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available