4-(methylsulfanyl)pentanoic acid

• ChemBase ID: 246864
• Molecular Formular: C6H12O2S
• Molecular Mass: 148.22328
• Monoisotopic Mass: 148.05580062
• SMILES: C(=O)(CCC(SC)C)O
• Canonical SMILES: CC(SC)CCC(=O)O
• InChI: InChI=1S/C6H12O2S/c1-5(9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: XFPKXJGAGPLNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16693341
• PubChem SID: 164302774
• PubChem CID: 57308654

CALCULATED PROPERTIES

• Acid pKa: 4.8769927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72098625
• LogD (pH = 7.4): -1.0472426
• Log P: 1.4362558
• Molar Refractivity: 38.9479 cm^3
• Polarizability: 15.372159 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%