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

• ChemBase ID: 251034
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: c1(C(=O)O)c(SCC(=O)NC(C)C)cccc1
• Canonical SMILES: CC(NC(=O)CSc1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H15NO3S/c1-8(2)13-11(14)7-17-10-6-4-3-5-9(10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: AUFOOQXJWXGQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(propan-2-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-{[(isopropylcarbamoyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-(isopropylamino)-2-oxoethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD06364964
• PubChem SID: 164306944
• PubChem CID: 2565991

CALCULATED PROPERTIES

• Acid pKa: 3.3945549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47696832
• LogD (pH = 7.4): -1.7884738
• Log P: 1.6158117
• Molar Refractivity: 68.1916 cm^3
• Polarizability: 26.13842 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%