N-[4-(benzyloxy)-3-sulfanyl(2,6-2H2)phenyl](2H3)acetamide

• ChemBase ID: 161684
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: c1(ccc(c(c1)S)OCc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S)OCc1ccccc1
• InChI: InChI=1S/C15H15NO2S/c1-11(17)16-13-7-8-14(15(19)9-13)18-10-12-5-3-2-4-6-12/h2-9,19H,10H2,1H3,(H,16,17)
• InChIKey: RAEVGIDMILXZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)-3-sulfanyl(2,6-^2H₂)phenyl](^2H₃)acetamide
• IUPAC Traditional name: N-[4-(benzyloxy)-3-sulfanyl(2,6-^2H₂)phenyl](^2H₃)acetamide
• Synonyms: N-[3-Mercapto-4-(phenylmethoxy)phenyl]acetamide-d5; 2-Benzyloxy-5-acetaminobenzenethiol-d5

Database IDs

• PubChem SID: 162255819
• PubChem CID: 45038299

CALCULATED PROPERTIES

• Acid pKa: 6.0303063
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7634983
• LogD (pH = 7.4): 1.7567936
• Log P: 2.8709652
• Molar Refractivity: 80.0066 cm^3
• Polarizability: 30.373543 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B285842

Minimum isotopic incorporation d-3, no d-0 present. 64% isotopic incorporation at the 6-position, 89% at the 4-position.