3-[(4-cyanophenyl)sulfanyl]propanoic acid

• ChemBase ID: 270273
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: N#Cc1ccc(SCCC(=O)O)cc1
• Canonical SMILES: N#Cc1ccc(cc1)SCCC(=O)O
• InChI: InChI=1S/C10H9NO2S/c11-7-8-1-3-9(4-2-8)14-6-5-10(12)13/h1-4H,5-6H2,(H,12,13)
• InChIKey: ZYXIZXCLCGQHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyanophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-cyanophenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(4-cyanophenyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD11135479
• PubChem SID: 164326183
• PubChem CID: 22666602

CALCULATED PROPERTIES

• Acid pKa: 3.4429846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.022361668
• LogD (pH = 7.4): -1.3228657
• Log P: 2.0687773
• Molar Refractivity: 55.3717 cm^3
• Polarizability: 21.247446 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%