dimethylsulfoniopropionate (CHEM042211)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:54:43 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042211
Identification
Common Namedimethylsulfoniopropionate
ClassSmall Molecule
DescriptionA sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-DimethylsulfoniopropionateChEBI
beta-DimethylsulfoniopropionateChEBI
Dimethyl-beta-propiothetinChEBI
DimethylpropiothetinChEBI
DMPTChEBI
DMSPChEBI
S-Dimethylsulfonium propionic acidChEBI
3-Dimethylsulfoniopropionic acidGenerator
3-DimethylsulphoniopropionateGenerator
3-Dimethylsulphoniopropionic acidGenerator
b-DimethylsulfoniopropionateGenerator
b-Dimethylsulfoniopropionic acidGenerator
b-DimethylsulphoniopropionateGenerator
b-Dimethylsulphoniopropionic acidGenerator
beta-Dimethylsulfoniopropionic acidGenerator
beta-DimethylsulphoniopropionateGenerator
beta-Dimethylsulphoniopropionic acidGenerator
Β-dimethylsulfoniopropionateGenerator
Β-dimethylsulfoniopropionic acidGenerator
Β-dimethylsulphoniopropionateGenerator
Β-dimethylsulphoniopropionic acidGenerator
Dimethyl-b-propiothetinGenerator
Dimethyl-β-propiothetinGenerator
S-Dimethylsulfonium propionateGenerator
S-Dimethylsulphonium propionateGenerator
S-Dimethylsulphonium propionic acidGenerator
Dimethylsulfoniopropionic acidGenerator
DimethylsulphoniopropionateGenerator
Dimethylsulphoniopropionic acidGenerator
(2-Carboxyethyl)dimethylsulfonium chlorideMeSH
S,S-Dimethyl-beta-propiothetinMeSH
beta-DMSPMeSH
Dimethyl-beta-propiothetin chlorideMeSH
Dimethyl-propiothetinMeSH
Dimethylpropiothetin chlorideMeSH
Dimethylpropiothetin hydrochlorideMeSH
Dimethylsulfoniopropionate chlorideMeSH
Sulfonium, (2-carboxyethyl)dimethyl-, chloride (1:1)MeSH
Chemical FormulaC5H10O2S
Average Molecular Mass134.190 g/mol
Monoisotopic Mass134.040 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(dimethylsulfaniumyl)propanoate
Traditional Namedimethylsulfoniopropionate
SMILESC[S+](C)CCC([O-])=O
InChI IdentifierInChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3
InChI KeyDFPOZTRSOAQFIK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid salts
Alternative Parents
Substituents
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.42 g/LALOGPS
logP1.69ALOGPS
logP-0.47ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.07 m³·mol⁻¹ChemAxon
Polarizability13.91 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9200000000-fa6d2a85c54be8539273Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-eb0cebfce5f9288cd55eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05y0-9300000000-1184f084189d43decc28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05xr-9200000000-7cf75dabdd232dfbf880Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-7900000000-f38023ae623b30cb45c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-0af72d2a4c779cbea246Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-f9dbf078de27dccd979fSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0251405
FooDB IDFDB030830
Phenol Explorer IDNot Available
KNApSAcK IDC00001355
BiGG IDNot Available
BioCyc IDSS-DIMETHYL-BETA-PROPIOTHETIN
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDimethylsulfoniopropionate
Chemspider ID22195
ChEBI ID16457
PubChem Compound ID23736
Kegg Compound IDC04022
YMDB IDNot Available
ECMDB IDM2MDB006098
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10889264
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12223879
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1295491
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=13901535
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=14004329
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=16349544
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=18914096
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=1919809
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=2090842
10.
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=5961650
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=7659747
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=8029347
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=8990271
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=9449841
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=9576797