2-[(cyanomethyl)sulfanyl]benzoic acid

• ChemBase ID: 240383
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1(C(=O)O)c(SCC#N)cccc1
• Canonical SMILES: N#CCSc1ccccc1C(=O)O
• InChI: InChI=1S/C9H7NO2S/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4H,6H2,(H,11,12)
• InChIKey: BGIYVQLKALMPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(cyanomethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(cyanomethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(cyanomethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD06359996
• PubChem SID: 164296293
• PubChem CID: 2529529

CALCULATED PROPERTIES

• Acid pKa: 3.3803093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6227469
• LogD (pH = 7.4): -1.9241648
• Log P: 1.4836441
• Molar Refractivity: 51.2846 cm^3
• Polarizability: 19.250393 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%