3-(methylsulfanyl)butanoic acid

• ChemBase ID: 243717
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(CC(SC)C)O
• Canonical SMILES: CC(SC)CC(=O)O
• InChI: InChI=1S/C5H10O2S/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: QWAKSOMWGWIYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 3-(methylsulfanyl)butanoic acid
• Synonyms: 3-(methylsulfanyl)butanoic acid

Database IDs

• MDL Number: MFCD06203160
• PubChem SID: 164299627
• PubChem CID: 86043

CALCULATED PROPERTIES

• Acid pKa: 4.7760143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3491773
• LogD (pH = 7.4): -1.4265348
• Log P: 1.1475947
• Molar Refractivity: 34.1929 cm^3
• Polarizability: 13.54107 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%