ethyl 4-(2-sulfanylacetamido)benzoate

• ChemBase ID: 60813
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=O)(c1ccc(NC(=O)CS)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CS
• InChI: InChI=1S/C11H13NO3S/c1-2-15-11(14)8-3-5-9(6-4-8)12-10(13)7-16/h3-6,16H,2,7H2,1H3,(H,12,13)
• InChIKey: GTRWTNRJZGIRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-sulfanylacetamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-sulfanylacetamido)benzoate
• Synonyms: Ethyl 4-[(mercaptoacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD00115442
• PubChem SID: 162026554
• PubChem CID: 294410

CALCULATED PROPERTIES

• Acid pKa: 9.44713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.797761
• LogD (pH = 7.4): 1.7942078
• Log P: 1.7978065
• Molar Refractivity: 65.5241 cm^3
• Polarizability: 24.545973 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false