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

• ChemBase ID: 251031
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: c1(C(=O)O)c(SCC(=O)NCC2CCCCC2)cccc1
• Canonical SMILES: O=C(CSc1ccccc1C(=O)O)NCC1CCCCC1
• InChI: InChI=1S/C16H21NO3S/c18-15(17-10-12-6-2-1-3-7-12)11-21-14-9-5-4-8-13(14)16(19)20/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,18)(H,19,20)
• InChIKey: KDNJMNUPXYQVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364486
• PubChem SID: 164306941
• PubChem CID: 2561826

CALCULATED PROPERTIES

• Acid pKa: 3.3945553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8639323
• LogD (pH = 7.4): -0.44757348
• Log P: 2.956712
• Molar Refractivity: 84.7692 cm^3
• Polarizability: 32.763607 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%