N-[4-(benzyloxy)-3-[(2H3)methylsulfanyl]phenyl]acetamide

• ChemBase ID: 161661
• 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-[(^2H₃)methylsulfanyl]phenyl]acetamide
• IUPAC Traditional name: N-[4-(benzyloxy)-3-[(^2H₃)methylsulfanyl]phenyl]acetamide
• Synonyms: 4-Benzoxy-3-(methylthio-d3)acetanilide; O-Benzyl-S-(methyl-d3)-3-thioacetaminophen

Database IDs

• PubChem SID: 162255796
• PubChem CID: 45038297

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: 32.204433 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: Pale-Brown Solid