2-(dimethylsulfaniumyl)propanoate

• ChemBase ID: 127097
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C[S+](C)C(C)C(=O)[O-]
• Canonical SMILES: CC(C(=O)[O-])[S+](C)C
• InChI: InChI=1S/C5H10O2S/c1-4(5(6)7)8(2)3/h4H,1-3H3
• InChIKey: SAFXJAMOKWMNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylsulfaniumyl)propanoate
• IUPAC Traditional name: dimethylsulfoniopropionate
• Synonyms: dimethyl-β-propiothetin; Dimethylsulfoniopropionate

Database IDs

• CAS Number: 7314-30-9
• PubChem SID: 162221420
• PubChem CID: 22173733; 23736
• Chemspider ID: 11207615
• Wikipedia Title: Dimethylsulfoniopropionate

CALCULATED PROPERTIES

• Acid pKa: 2.7438304
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0311038
• LogD (pH = 7.4): -3.8400085
• Log P: -0.34181705
• Molar Refractivity: 43.9663 cm^3
• Polarizability: 13.78125 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true