2-(phenylsulfanyl)propanoic acid

• ChemBase ID: 239148
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(C(Sc1ccccc1)C)O
• Canonical SMILES: CC(C(=O)O)Sc1ccccc1
• InChI: InChI=1S/C9H10O2S/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• InChIKey: SMVCUJHUXYLBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17277-58-6
• MDL Number: MFCD00156931
• PubChem SID: 164295058
• PubChem CID: 271499

CALCULATED PROPERTIES

• Acid pKa: 4.1733236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9929126
• LogD (pH = 7.4): -0.71455246
• Log P: 2.3368766
• Molar Refractivity: 49.543 cm^3
• Polarizability: 19.408243 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%