N-(2,5-dimethoxyphenyl)-2-sulfanylacetamide

• ChemBase ID: 60819
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: c1(NC(=O)CS)cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CS)OC
• InChI: InChI=1S/C10H13NO3S/c1-13-7-3-4-9(14-2)8(5-7)11-10(12)6-15/h3-5,15H,6H2,1-2H3,(H,11,12)
• InChIKey: MPEXTMWSTYMCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-2-sulfanylacetamide
• Synonyms: N-(2,5-Dimethoxyphenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD05743977
• PubChem SID: 162026560
• PubChem CID: 294406

CALCULATED PROPERTIES

• Acid pKa: 9.445796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1221334
• LogD (pH = 7.4): 1.118569
• Log P: 1.122179
• Molar Refractivity: 61.6766 cm^3
• Polarizability: 23.32223 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false