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

• ChemBase ID: 249364
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: c1(C(=O)O)c(SCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(N(C)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C11H13NO3S/c1-12(2)10(13)7-16-9-6-4-3-5-8(9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: WPIPCKHWNNIFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655739
• PubChem SID: 164305274
• PubChem CID: 4962315

CALCULATED PROPERTIES

• Acid pKa: 3.3945382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0266912
• LogD (pH = 7.4): -2.3381848
• Log P: 1.0661048
• Molar Refractivity: 63.9209 cm^3
• Polarizability: 24.304213 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%