2-[(2-aminophenyl)sulfanyl]-N-phenylacetamide

• ChemBase ID: 14576
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: c1(SCC(=O)Nc2ccccc2)c(cccc1)N
• Canonical SMILES: O=C(Nc1ccccc1)CSc1ccccc1N
• InChI: InChI=1S/C14H14N2OS/c15-12-8-4-5-9-13(12)18-10-14(17)16-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17)
• InChIKey: FIIZCSYGHRNIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)sulfanyl]-N-phenylacetamide
• IUPAC Traditional name: 2-[(2-aminophenyl)sulfanyl]-N-phenylacetamide
• Synonyms: 2-(2-Amino-phenylsulfanyl)-N-phenyl-acetamide

Database IDs

• CAS Number: 92906-38-2
• MDL Number: MFCD02152479
• PubChem SID: 160977883
• PubChem CID: 1134169

CALCULATED PROPERTIES

• Acid pKa: 13.654771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3699286
• LogD (pH = 7.4): 2.3734431
• Log P: 2.3734884
• Molar Refractivity: 78.0268 cm^3
• Polarizability: 28.994516 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false