4-(methylsulfanyl)butanoic acid

• ChemBase ID: 276407
• Molecular Formular: C5H10O2S
• Molecular Mass: 134.1967
• Monoisotopic Mass: 134.04015056
• SMILES: C(=O)(O)CCCSC
• Canonical SMILES: CSCCCC(=O)O
• InChI: InChI=1S/C5H10O2S/c1-8-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: VDSUAILXEZKWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: methylthiobutyric acid
• Synonyms: 4-(methylsulfanyl)butanoic acid

Database IDs

• MDL Number: MFCD12818584
• PubChem SID: 164332317
• PubChem CID: 122604

CALCULATED PROPERTIES

• Acid pKa: 4.7974806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34299415
• LogD (pH = 7.4): -1.4315784
• Log P: 1.1234587
• Molar Refractivity: 34.4799 cm^3
• Polarizability: 13.539959 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%