ethyl (ethylsulfanyl)({[(3-{[3-(trifluoromethyl)phenyl]methoxy}-1,2,4-oxadiazol-5-yl)methyl]sulfanyl})phosphinate

• ChemBase ID: 96672
• Molecular Formular: C15H18F3N2O4PS2
• Molecular Mass: 442.4133906
• Monoisotopic Mass: 442.03977036
• SMILES: n1c(onc1OCc1cc(ccc1)C(F)(F)F)CSP(=O)(SCC)OCC
• Canonical SMILES: CCOP(=O)(SCc1onc(n1)OCc1cccc(c1)C(F)(F)F)SCC
• InChI: InChI=1S/C15H18F3N2O4PS2/c1-3-23-25(21,26-4-2)27-10-13-19-14(20-24-13)22-9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: MVTFLPGZVZTBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (ethylsulfanyl)({[(3-{[3-(trifluoromethyl)phenyl]methoxy}-1,2,4-oxadiazol-5-yl)methyl]sulfanyl})phosphinate
• IUPAC Traditional name: ethyl ethylsulfanyl[(3-{[3-(trifluoromethyl)phenyl]methoxy}-1,2,4-oxadiazol-5-yl)methyl]sulfanylphosphinate
• Synonyms: O,S-diethyl S-[(3-{[3-(trifluoromethyl)benzyl]oxy}-1,2,4-oxadiazol-5-yl)methyl] phosphodithioate

Database IDs

• MDL Number: MFCD00110147
• PubChem SID: 162083321
• PubChem CID: 2781888

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3647356
• LogD (pH = 7.4): 4.3647356
• Log P: 4.3647356
• Molar Refractivity: 102.0894 cm^3
• Polarizability: 38.300755 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true