2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 251229
• Molecular Formular: C16H12N2O3S
• Molecular Mass: 312.34308
• Monoisotopic Mass: 312.05686325
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2cc(C#N)ccc2)cccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C16H12N2O3S/c17-9-11-4-3-5-12(8-11)18-15(19)10-22-14-7-2-1-6-13(14)16(20)21/h1-8H,10H2,(H,18,19)(H,20,21)
• InChIKey: VJDITWKEMWCZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(3-cyanophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(3-cyanophenyl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD06384987
• PubChem SID: 164307139
• PubChem CID: 2608650

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62328804
• LogD (pH = 7.4): -0.6881993
• Log P: 2.7160933
• Molar Refractivity: 86.3042 cm^3
• Polarizability: 32.020786 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%