Showing metabocard for Trimethyl sulfonium (BMDB0012295)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:35:38 UTC
Update Date2020-04-22 15:49:30 UTC
BMDB IDBMDB0012295
Secondary Accession Numbers
  • BMDB12295
Metabolite Identification
Common NameTrimethyl sulfonium
DescriptionTrimethyl sulfonium belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond. Based on a literature review a small amount of articles have been published on Trimethyl sulfonium.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Trimethyl sulphoniumGenerator
Trimethyl-sulfonium bromideHMDB
TrimethylsulfoniumHMDB
Trimethylsulfonium bromideHMDB
Trimethylsulfonium chlorideMeSH, HMDB
Trimethylsulfonium hydroxideMeSH, HMDB
Trimethylsulphonium chlorideMeSH, HMDB
Trimethylsulfonium nitrateMeSH, HMDB
Trimethylsulfonium iodideMeSH, HMDB
TrimethylsulphoniumGenerator
Chemical FormulaC3H9S
Average Molecular Weight77.169
Monoisotopic Molecular Weight77.042495978
IUPAC Nametrimethylsulfanium
Traditional Nametrimethylsulfonium
CAS Registry Number676-84-6
SMILES
C[S+](C)C
InChI Identifier
InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
InChI KeyNRZWQKGABZFFKE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganosulfur compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
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
logP1.82ALOGPS
logP-0.077ChemAxon
logS-1.7ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.4 m³·mol⁻¹ChemAxon
Polarizability9.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012295
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028920
KNApSAcK IDNot Available
Chemspider ID1115
KEGG Compound IDC01008
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrimethylsulfonium
METLIN IDNot Available
PubChem Compound1147
PDB IDNot Available
ChEBI ID17434
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available