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

• ChemBase ID: 76787
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: S(c1ccccc1C(=O)O)CC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H19NO3S/c17-14(16-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(18)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,17)(H,18,19)
• InChIKey: RBEKVRXCSVGTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclohexylcarbamoyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(cyclohexylcarbamoyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-(Cyclohexylamino)-2-oxoethyl]sulphanyl}benzoic acid; 2-{[2-(Cyclohexylamino)-2-oxoethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD02937491
• PubChem SID: 162041690
• PubChem CID: 726046

CALCULATED PROPERTIES

• Acid pKa: 3.3945549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5489192
• LogD (pH = 7.4): -0.7625863
• Log P: 2.6416993
• Molar Refractivity: 80.0384 cm^3
• Polarizability: 30.926023 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant