3-(phenylsulfanyl)propanoic acid

• ChemBase ID: 37620
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(CCSc1ccccc1)O
• Canonical SMILES: OC(=O)CCSc1ccccc1
• InChI: InChI=1S/C9H10O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: IGPROYLOGZTOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(phenylsulfanyl)propanoic acid
• Synonyms: 3-(Phenylsulfanyl)propanoic acid; 3-(Phenylsulphanyl)propionic acid; 3-(Phenylthio)propanoic acid; 3-Phenylsulfanyl-propionic acid

Database IDs

• CAS Number: 5219-65-8
• MDL Number: MFCD00215509
• PubChem SID: 161000927
• PubChem CID: 222492

CALCULATED PROPERTIES

• Acid pKa: 4.3875937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0696393
• LogD (pH = 7.4): -0.68485427
• Log P: 2.212681
• Molar Refractivity: 49.6501 cm^3
• Polarizability: 19.406544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 59 - 61°C
• Partition Coefficient: 2.091
• Hydrophobicity(logP): 2.213

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%