N-(4-methoxyphenyl)-2-sulfanylacetamide

• ChemBase ID: 78709
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: N(c1ccc(cc1)OC)C(=O)CS
• Canonical SMILES: SCC(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C9H11NO2S/c1-12-8-4-2-7(3-5-8)10-9(11)6-13/h2-5,13H,6H2,1H3,(H,10,11)
• InChIKey: NIVCBNLRTZSKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-sulfanylacetamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-sulfanylacetamide
• Synonyms: N1-(4-methoxyphenyl)-2-mercaptoacetamide

Database IDs

• MDL Number: MFCD00115437
• PubChem SID: 162043472
• PubChem CID: 715342

CALCULATED PROPERTIES

• Acid pKa: 9.447244
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2798048
• LogD (pH = 7.4): 1.2762526
• Log P: 1.2798504
• Molar Refractivity: 55.2134 cm^3
• Polarizability: 20.786478 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true