2-(butylsulfanyl)propanoic acid

• ChemBase ID: 262028
• Molecular Formular: C7H14O2S
• Molecular Mass: 162.24986
• Monoisotopic Mass: 162.07145069
• SMILES: C(=O)(C(SCCCC)C)O
• Canonical SMILES: CC(C(=O)O)SCCCC
• InChI: InChI=1S/C7H14O2S/c1-3-4-5-10-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: VVXUMDXOTNQMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(butylsulfanyl)propanoic acid
• Synonyms: 2-(butylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD09943969
• PubChem SID: 164317938
• PubChem CID: 13163412

CALCULATED PROPERTIES

• Acid pKa: 4.726497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3387585
• LogD (pH = 7.4): -0.43866044
• Log P: 2.179114
• Molar Refractivity: 43.5406 cm^3
• Polarizability: 17.2106 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%