N-[4-(benzyloxy)-3-sulfanylphenyl]acetamide

• ChemBase ID: 161683
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: C(c1ccccc1)Oc1c(cc(cc1)NC(=O)C)S
• 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-sulfanylphenyl]acetamide
• IUPAC Traditional name: N-[4-(benzyloxy)-3-sulfanylphenyl]acetamide
• Synonyms: N-[3-Mercapto-4-(phenylmethoxy)phenyl]acetamide; 2-Benzyloxy-5-acetaminobenzenethiol

Database IDs

• CAS Number: 887352-92-3
• PubChem SID: 162255818
• PubChem CID: 5063809

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: 30.36164 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol
• Apperance: Brown Solid
• Melting Point: 121-126°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere