Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:03 UTC
Update Date2023-02-21 17:25:39 UTC
HMDB IDHMDB0037157
Secondary Accession Numbers
  • HMDB37157
Metabolite Identification
Common Name2-Methyl-3-(propyldithio)furan
Description2-Methyl-3-(propyldithio)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. 2-Methyl-3-(propyldithio)furan is a meaty tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-(propyldithio)furan.
Structure
Data?1677000339
Synonyms
ValueSource
2-Methyl-3-(propyldithio)-furanHMDB
2-Methyl-3-furyl propyl disulfideHMDB
Disulfide, 2-methyl-3-furyl propylHMDB
FEMA 3607HMDB
Propyl 2-methyl-3-furyl disulfideHMDB
2-Methyl-3-(propyldisulphanyl)furanGenerator
Chemical FormulaC8H12OS2
Average Molecular Weight188.31
Monoisotopic Molecular Weight188.032956386
IUPAC Name2-methyl-3-(propyldisulfanyl)furan
Traditional Name2-methyl-3-(propyldisulfanyl)furan
CAS Registry Number61197-09-9
SMILES
CCCSSC1=C(C)OC=C1
InChI Identifier
InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3
InChI KeyYFPPCUTVJGGSQC-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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.061 g/LALOGPS
logP3.67ALOGPS
logP3.16ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.71 m³·mol⁻¹ChemAxon
Polarizability20.28 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
DarkChem[M+H]+141.02531661259
DarkChem[M-H]-136.00931661259
DeepCCS[M+H]+140.61330932474
DeepCCS[M-H]-136.71530932474
DeepCCS[M-2H]-174.41430932474
DeepCCS[M+Na]+149.81830932474
AllCCS[M+H]+137.532859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-140.332859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-(propyldithio)furanCCCSSC1=C(C)OC=C11755.8Standard polar33892256
2-Methyl-3-(propyldithio)furanCCCSSC1=C(C)OC=C11345.4Standard non polar33892256
2-Methyl-3-(propyldithio)furanCCCSSC1=C(C)OC=C11332.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-(propyldithio)furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9800000000-02df8fbc070b9ee33cd02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-(propyldithio)furan 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 - 2-Methyl-3-(propyldithio)furan 10V, Positive-QTOFsplash10-000i-3900000000-6898993e753cfa4a088c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Positive-QTOFsplash10-0006-8900000000-dbc80de5f810130711d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Positive-QTOFsplash10-02mj-9200000000-54527cb277d1a80b63c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 10V, Negative-QTOFsplash10-000i-1900000000-b3d5d9cf6bcc66b3e0af2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Negative-QTOFsplash10-08or-9500000000-15ec03ff7f4f1a34533d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Negative-QTOFsplash10-0gw0-9600000000-0e247516df9857cbde2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 10V, Positive-QTOFsplash10-03di-1900000000-834d8d65f7acb68073272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Positive-QTOFsplash10-03di-5900000000-eac1e1379e02a7e87e252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Positive-QTOFsplash10-01oy-9300000000-b792f8f77f7fcc87ecd32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 10V, Negative-QTOFsplash10-0229-9500000000-f91f22f502d5f0b1dd412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 20V, Negative-QTOFsplash10-00b9-9000000000-fc8dea0d94676c8b9d272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-(propyldithio)furan 40V, Negative-QTOFsplash10-00di-9000000000-dac13718525daa8ea49b2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB016152
KNApSAcK IDNot Available
Chemspider ID39721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43579
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .