Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:34:26 UTC
Update Date2021-09-24 00:34:26 UTC
HMDB IDHMDB0303259
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-3-furyl methylthiomethyl disulfide
Description2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan 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 2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan.
Structure
Thumb
Synonyms
ValueSource
2-Methyl-3-{[(methylsulphanyl)methyl]disulphanyl}furanGenerator
2-Methyl-3-furyl methylthiomethyl disulphideGenerator
Chemical FormulaC7H10OS3
Average Molecular Weight206.34
Monoisotopic Molecular Weight205.989378464
IUPAC Name2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan
Traditional Name2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan
CAS Registry NumberNot Available
SMILES
CSCSSC1=C(C)OC=C1
InChI Identifier
InChI=1S/C7H10OS3/c1-6-7(3-4-8-6)11-10-5-9-2/h3-4H,5H2,1-2H3
InChI KeyWQZZYRQOADSWHJ-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.4ALOGPS
logP2.97ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.51 m³·mol⁻¹ChemAxon
Polarizability21.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.7632859911
AllCCS[M+H-H2O]+133.82532859911
AllCCS[M+Na]+142.47632859911
AllCCS[M+NH4]+141.42132859911
AllCCS[M-H]-139.45132859911
AllCCS[M+Na-2H]-140.74232859911
AllCCS[M+HCOO]-142.2332859911
DeepCCS[M+H]+140.70730932474
DeepCCS[M-H]-136.78230932474
DeepCCS[M-2H]-174.45930932474
DeepCCS[M+Na]+149.87730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 10V, Positive-QTOFsplash10-0a4i-2690000000-168442753af2e82e3bdc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 20V, Positive-QTOFsplash10-08fu-5940000000-6cf4b688e512f34c53a32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 40V, Positive-QTOFsplash10-03ki-9300000000-824f5fbb526ae41b69962016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 10V, Negative-QTOFsplash10-0udi-3490000000-b2b4196d30559385a3cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 20V, Negative-QTOFsplash10-0006-9410000000-b183e6dc86aa34750e8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 40V, Negative-QTOFsplash10-06zc-9500000000-5e83753c7253823e54c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 10V, Positive-QTOFsplash10-03di-2900000000-fe83b84b44bc60b911692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 20V, Positive-QTOFsplash10-03di-4900000000-f730ba48aa03cdfe53bc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 40V, Positive-QTOFsplash10-03di-9200000000-4ad628f8e6f4401bad992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 10V, Negative-QTOFsplash10-01ot-9200000000-3c5056f8b527389d58fa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 20V, Negative-QTOFsplash10-004i-9000000000-8137fa596dc94a01a2932021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-furyl methylthiomethyl disulfide 40V, Negative-QTOFsplash10-004i-9100000000-a430cd28b022fea1bc1b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB009833
KNApSAcK IDNot Available
Chemspider ID32701456
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available