2-({[methyl(phenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 234072
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N(C(=O)CSCC(=O)O)(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)C(=O)CSCC(=O)O
• InChI: InChI=1S/C11H13NO3S/c1-12(9-5-3-2-4-6-9)10(13)7-16-8-11(14)15/h2-6H,7-8H2,1H3,(H,14,15)
• InChIKey: NFMPZTXQFHPDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[methyl(phenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[methyl(phenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[methyl(phenyl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD06356469
• PubChem SID: 164289982
• PubChem CID: 2497454

CALCULATED PROPERTIES

• Acid pKa: 4.050825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60550433
• LogD (pH = 7.4): -2.2739499
• Log P: 0.8552463
• Molar Refractivity: 62.7493 cm^3
• Polarizability: 24.33658 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%