3-[(2-methylpropyl)sulfanyl]propanoic acid

• ChemBase ID: 257779
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: C(=O)(CCSCC(C)C)O
• Canonical SMILES: CC(CSCCC(=O)O)C
• InChI: InChI=1S/C7H14O2S/c1-6(2)5-10-4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: MXMBQSVJABXGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-methylpropyl)sulfanyl]propanoic acid
• Synonyms: 3-(isobutylthio)propanoic acid

Database IDs

• MDL Number: MFCD09948918
• PubChem SID: 164313689
• PubChem CID: 560597

CALCULATED PROPERTIES

• Acid pKa: 4.9328156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3044989
• LogD (pH = 7.4): -0.45725486
• Log P: 1.9753228
• Molar Refractivity: 43.5183 cm^3
• Polarizability: 17.206617 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%