2-(phenylsulfanyl)butanoic acid

• ChemBase ID: 273397
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(C(Sc1ccccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Sc1ccccc1
• InChI: InChI=1S/C10H12O2S/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
• InChIKey: GTMBPAXUQQLAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(phenylsulfanyl)butanoic acid
• Synonyms: 2-(phenylsulfanyl)butanoic acid

Database IDs

• MDL Number: MFCD08696267
• PubChem SID: 164329307
• PubChem CID: 10375436

CALCULATED PROPERTIES

• Acid pKa: 4.262419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5996
• LogD (pH = 7.4): -0.13063174
• Log P: 2.859399
• Molar Refractivity: 54.067 cm^3
• Polarizability: 21.248285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%