N-[4-(benzyloxy)-3-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 161660
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: c1cc(c(cc1NC(=O)C)SC)OCc1ccccc1
• Canonical SMILES: CSc1cc(ccc1OCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C16H17NO2S/c1-12(18)17-14-8-9-15(16(10-14)20-2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,17,18)
• InChIKey: UXXSZZVZHGEQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)-3-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(benzyloxy)-3-(methylsulfanyl)phenyl]acetamide
• Synonyms: N-[3-(Methylthio)-4-(phenylmethoxy)phenyl]acetamide; O-Benzyl-S-methyl-3-thioacetaminophen

Database IDs

• CAS Number: 1076198-94-1
• PubChem SID: 162255795
• PubChem CID: 29973444

CALCULATED PROPERTIES

• Acid pKa: 14.709852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.405975
• LogD (pH = 7.4): 3.405975
• Log P: 3.405975
• Molar Refractivity: 84.7557 cm^3
• Polarizability: 32.207222 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane,
• Apperance: Grey Solid
• Melting Point: 145-150°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere