3-[(cyanomethyl)sulfanyl]benzoic acid

• ChemBase ID: 235713
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: C(=O)(c1cc(SCC#N)ccc1)O
• Canonical SMILES: N#CCSc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H7NO2S/c10-4-5-13-8-3-1-2-7(6-8)9(11)12/h1-3,6H,5H2,(H,11,12)
• InChIKey: LMDWJPUBJMKLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyanomethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 3-[(cyanomethyl)sulfanyl]benzoic acid
• Synonyms: 3-[(cyanomethyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD19666531
• PubChem SID: 164291623
• PubChem CID: 64171992

CALCULATED PROPERTIES

• Acid pKa: 3.9467776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07699808
• LogD (pH = 7.4): -1.7051528
• Log P: 1.4836441
• Molar Refractivity: 51.2846 cm^3
• Polarizability: 19.244705 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%