2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}benzoic acid

• ChemBase ID: 76640
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: N1(C(=O)CSc2c(cccc2)C(=O)O)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H17NO3S/c16-13(15-8-4-1-5-9-15)10-19-12-7-3-2-6-11(12)14(17)18/h2-3,6-7H,1,4-5,8-10H2,(H,17,18)
• InChIKey: CNQMXDHBVWJPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-Oxo-2-(piperidin-1-yl)ethyl]sulphanyl}benzoic acid; 2-{[2-Oxo-2-(piperidin-1-yl)ethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD02168871
• PubChem SID: 162041544
• PubChem CID: 686900

CALCULATED PROPERTIES

• Acid pKa: 3.3945374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17632581
• LogD (pH = 7.4): -1.487819
• Log P: 1.9164709
• Molar Refractivity: 76.0629 cm^3
• Polarizability: 29.089462 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant