2-({[(2,3-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 14469
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: c1(c(c(ccc1)C)C)NC(=O)CSCC(=O)O
• Canonical SMILES: Cc1c(NC(=O)CSCC(=O)O)cccc1C
• InChI: InChI=1S/C12H15NO3S/c1-8-4-3-5-10(9(8)2)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: STMRHQUTOWIYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2,3-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(2,3-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: [(2,3-Dimethyl-phenylcarbamoyl)-methylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD02743333
• PubChem SID: 160977776
• PubChem CID: 864327

CALCULATED PROPERTIES

• Acid pKa: 3.9994216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50798607
• LogD (pH = 7.4): -1.1413788
• Log P: 2.018023
• Molar Refractivity: 69.7158 cm^3
• Polarizability: 26.022066 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false