ethyl 2-{2-[(diethylcarbamothioyl)oxy]phenyl}acetate

• ChemBase ID: 168503
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: c1ccc(c(c1)OC(=S)N(CC)CC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccccc1OC(=S)N(CC)CC
• InChI: InChI=1S/C15H21NO3S/c1-4-16(5-2)15(20)19-13-10-8-7-9-12(13)11-14(17)18-6-3/h7-10H,4-6,11H2,1-3H3
• InChIKey: CWPJDOYYUFVONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(diethylcarbamothioyl)oxy]phenyl}acetate
• IUPAC Traditional name: ethyl 2-{2-[(diethylcarbamothioyl)oxy]phenyl}acetate
• Synonyms: 2-[(Diethylamino)thioxomethoxy]benzeneacetic Acid Ethyl Ester; Ethyl [2-Diethylaminothiocarboxyl)]phenylacetate

Database IDs

• CAS Number: 1076198-04-3
• PubChem SID: 162262635
• PubChem CID: 29979794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.438249
• LogD (pH = 7.4): 3.438249
• Log P: 3.438249
• Molar Refractivity: 83.9739 cm^3
• Polarizability: 32.923615 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Yellow-Orange Oil

DETAILS

Toronto Research Chemicals - E916450

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