2-[(3-methylbutyl)sulfanyl]acetic acid

• ChemBase ID: 263359
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: C(=O)(O)CSCCC(C)C
• Canonical SMILES: CC(CCSCC(=O)O)C
• InChI: InChI=1S/C7H14O2S/c1-6(2)3-4-10-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: NPSXKQOUJQGWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbutyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-methylbutyl)sulfanyl]acetic acid
• Synonyms: 2-[(3-methylbutyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD08445062
• PubChem SID: 164319269
• PubChem CID: 16228484

CALCULATED PROPERTIES

• Acid pKa: 4.7761393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0990567
• LogD (pH = 7.4): -0.67664933
• Log P: 1.897369
• Molar Refractivity: 43.5953 cm^3
• Polarizability: 17.209631 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.192

Product Information

• Purity: 95%