2-methyl-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 272621
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(C(CSC)C)O
• Canonical SMILES: CC(C(=O)O)CSC
• InChI: InChI=1S/C5H10O2S/c1-4(3-8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: LJGHYEQLQGHZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-methyl-3-(methylsulfanyl)propanoic acid
• Synonyms: 2-methyl-3-(methylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD12823558
• PubChem SID: 164328531
• PubChem CID: 13694415

CALCULATED PROPERTIES

• Acid pKa: 4.7402067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5491107
• LogD (pH = 7.4): -1.227964
• Log P: 1.3777839
• Molar Refractivity: 34.2994 cm^3
• Polarizability: 13.540205 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%