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Record Information
Version3.6
Creation Date2012-11-28 09:41:33 UTC
Update Date2016-02-11 07:50:36 UTC
HMDB IDHMDB59667
Secondary Accession NumbersNone
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 KeyInChIKey=FAYFWMOSHFCQPG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrothiophenes
Sub ClassNot Available
Direct ParentDihydrothiophenes
Alternative Parents
Substituents
  • Sulfone
  • 2,5-dihydrothiophene
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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 Solubility45.0 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33 m3·mol-1ChemAxon
Polarizability12.88 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>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
NuGOwiki LinkHMDB59667
Metagene LinkHMDB59667
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. [19244436 ]