2-(methylsulfanyl)propanoic acid

• ChemBase ID: 34625
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: CC(SC)C(=O)O
• Canonical SMILES: CC(C(=O)O)SC
• InChI: InChI=1S/C4H8O2S/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)
• InChIKey: SBJPKUSFMZKDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(methylsulfanyl)propanoic acid
• Synonyms: 2-(Methylthio)propanoic acid; Methyl(methylthio)acetate

Database IDs

• CAS Number: 16630-66-3; 58809-73-7
• MDL Number: MFCD09944933
• PubChem SID: 160997932
• PubChem CID: 100851

CALCULATED PROPERTIES

• Acid pKa: 4.4617047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11595049
• LogD (pH = 7.4): -1.8806931
• Log P: 0.95899314
• Molar Refractivity: 29.6178 cm^3
• Polarizability: 11.716761 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.735

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%