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

• ChemBase ID: 257713
• Molecular Formular: C11H14O2S
• Molecular Mass: 210.29266
• Monoisotopic Mass: 210.07145069
• SMILES: C(=O)(O)CSCCCc1ccccc1
• Canonical SMILES: OC(=O)CSCCCc1ccccc1
• InChI: InChI=1S/C11H14O2S/c12-11(13)9-14-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
• InChIKey: BGBJUCFBIKHHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442789
• PubChem SID: 164313623
• PubChem CID: 300248

CALCULATED PROPERTIES

• Acid pKa: 4.5494623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7486304
• LogD (pH = 7.4): -0.024409927
• Log P: 2.744154
• Molar Refractivity: 59.1417 cm^3
• Polarizability: 23.031965 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%