2-(methylsulfanyl)butanoic acid

• ChemBase ID: 241759
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(C(SC)CC)O
• Canonical SMILES: CCC(C(=O)O)SC
• InChI: InChI=1S/C5H10O2S/c1-3-4(8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: IKMGEAMKZUENRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(methylsulfanyl)butanoic acid
• Synonyms: 2-(methylsulfanyl)butanoic acid

Database IDs

• MDL Number: MFCD12823560
• PubChem SID: 164297669
• PubChem CID: 18361012

CALCULATED PROPERTIES

• Acid pKa: 4.569869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.504246
• LogD (pH = 7.4): -1.270137
• Log P: 1.4815155
• Molar Refractivity: 34.1418 cm^3
• Polarizability: 13.544192 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%