ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate

• ChemBase ID: 168505
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: c1ccc(cc1SC(=O)N(CC)CC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)SC(=O)N(CC)CC
• InChI: InChI=1S/C15H21NO3S/c1-4-16(5-2)15(18)20-13-9-7-8-12(10-13)11-14(17)19-6-3/h7-10H,4-6,11H2,1-3H3
• InChIKey: GEEYLLFVCQFBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate
• IUPAC Traditional name: ethyl 2-{3-[(diethylcarbamoyl)sulfanyl]phenyl}acetate
• Synonyms: 3-[[(Diethylamino)carbonyl]thio]benzeneacetic Acid Ethyl Ester; Ethyl 3-(S-Diethylthiocarbamoyl)phenylacetate

Database IDs

• CAS Number: 67443-55-4
• PubChem SID: 162262637
• PubChem CID: 12423428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0229342
• LogD (pH = 7.4): 3.0229342
• Log P: 3.0229342
• Molar Refractivity: 82.4263 cm^3
• Polarizability: 31.935907 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Toluene
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E916460

A useful synthetic intermediate for the preparation of novel antiinflammatory agents.