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Record Information
Version4.0
Creation Date2012-11-28 09:41:33 UTC
Update Date2017-10-23 19:15:31 UTC
HMDB IDHMDB0059667
Secondary Accession Numbers
  • HMDB59667
Metabolite Identification
Common Name3-Methyl sulfolene
Description3-methyl sulfolane is a sulfur source for bacteria species Shinella yambaruensis (PMID: 19244436 )
Structure
Thumb
SynonymsNot Available
Chemical FormulaC5H8O2S
Average Molecular Weight132.181
Monoisotopic Molecular Weight132.02450019
IUPAC Name3-methyl-2,5-dihydro-1λ⁶-thiophene-1,1-dione
Traditional Name3-methylsulfolene
CAS Registry NumberNot Available
SMILES
CC1=CCS(=O)(=O)C1
InChI Identifier
InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3
InChI KeyFAYFWMOSHFCQPG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassDihydrothiophenes
Direct ParentDihydrothiophenes
Alternative Parents
Substituents
  • Sulfone
  • 2,5-dihydrothiophene
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Biofluid and excreta:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility45 g/LALOGPS
logP-0.5ALOGPS
logP-0.4ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)16.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33 m³·mol⁻¹ChemAxon
Polarizability12.88 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0fbc-9000000000-5884bc098e3b3c19a8ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-4a759a1192b6dcea06e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9000000000-68d2bf23bdd7d0a667f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0036-9000000000-5429da4c94c3545bf8e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-87aafa4495df54291415View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-9300000000-9cb5efd13286d7c5a0b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-9000000000-3929c6b7740e5c81a5fcView in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64103
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70941
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Matsui T, Shinzato N, Tamaki H, Muramatsu M, Hanada S: Shinella yambaruensis sp. nov., a 3-methyl-sulfolane-assimilating bacterium isolated from soil. Int J Syst Evol Microbiol. 2009 Mar;59(Pt 3):536-9. doi: 10.1099/ijs.0.65510-0. [PubMed:19244436 ]