Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120014
Identification
Name: trimethyl sulfonium
Description:A sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses.
Structure
Thumb
Synonyms:
  • Trimethyl-sulfonium bromide
  • Trimethylsulfonium
  • Trimethylsulfonium bromide
  • Trimethylsulfonium chloride
  • Trimethylsulfonium hydroxide
  • Trimethylsulphonium chloride
  • Trimethylsulfonium nitrate
  • Trimethylsulfonium iodide
Chemical Formula: C3H9S
Average Molecular Weight: 77.164
Monoisotopic Molecular Weight: 77.042496
InChI Key: NRZWQKGABZFFKE-UHFFFAOYSA-N
InChI:InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
CAS number: Not Available
IUPAC Name:trimethylsulfonium
Traditional IUPAC Name: trimethylsulfonium
SMILES:C[S+](C)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organosulfur compounds
Sub ClassNot Available
Direct Parent Organosulfur compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:1
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.03 mg/mLALOGPS
logP1.82ALOGPS
logP-0.077ChemAxon
logS-1.7ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.4 m3·mol-1ChemAxon
Polarizability9.4 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Kerchove CM, Markus RP, Freitas JC, Costa-Lotufo LV (2002)Evaluation of the cholinomimetic actions of trimethylsulfonium, a compound present in the midgut gland of the sea hare Aplysia brasiliana (Gastropoda, Opisthobranchia). Brazilian journal of medical and biological research = Revista brasileira de pesquisas medicas e biologicas 35, Pubmed: 11960200
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
METABOLIGHTSMTBLC17434
HMDBHMDB12295
CHEMSPIDER1115
PUBCHEM1147
LIGAND-CPDC01008
CHEBI17434
CAS2181-42-2