4-[(cyanomethyl)sulfanyl]benzoic acid

• ChemBase ID: 261803
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: N#CCSc1ccc(C(=O)O)cc1
• Canonical SMILES: N#CCSc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H7NO2S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: OHECANWNRIBKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyanomethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(cyanomethyl)sulfanyl]benzoic acid
• Synonyms: 4-[(cyanomethyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD02323198
• PubChem SID: 164317713
• PubChem CID: 20114986

CALCULATED PROPERTIES

• Acid pKa: 4.0747647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.045797214
• LogD (pH = 7.4): -1.6309862
• Log P: 1.4836441
• Molar Refractivity: 51.2846 cm^3
• Polarizability: 19.24569 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%