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

• ChemBase ID: 116518
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: c1(C(=O)O)c(SCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C10H11NO3S/c1-11-9(12)6-15-8-5-3-2-4-7(8)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: YADDRFGZTMMLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(methylcarbamoyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(methylcarbamoyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-{[2-(methylamino)-2-oxoethyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD09810212
• PubChem SID: 162101708
• PubChem CID: 17517944

CALCULATED PROPERTIES

• Acid pKa: 3.3945556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2503506
• LogD (pH = 7.4): -2.5618567
• Log P: 0.84242874
• Molar Refractivity: 59.0242 cm^3
• Polarizability: 22.471746 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.3

Product Information

• Purity: 95+%