2-({[(2,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 234688
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CSCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CSCC(=O)O
• InChI: InChI=1S/C12H15NO3S/c1-8-3-4-10(9(2)5-8)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: YNYRLYNQNUZPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(2,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD06336968
• PubChem SID: 164290598
• PubChem CID: 2120057

CALCULATED PROPERTIES

• Acid pKa: 4.123533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62671936
• LogD (pH = 7.4): -1.0659757
• Log P: 2.018023
• Molar Refractivity: 69.7158 cm^3
• Polarizability: 26.021778 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.228

Product Information

• Purity: 95%