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

• ChemBase ID: 86586
• Molecular Formular: C14H17Cl2N2O4PS2
• Molecular Mass: 443.305541
• Monoisotopic Mass: 441.97444102
• SMILES: n1c(onc1OCc1c(cc(cc1)Cl)Cl)CSP(=O)(SCC)OCC
• Canonical SMILES: CCOP(=O)(SCc1onc(n1)OCc1ccc(cc1Cl)Cl)SCC
• InChI: InChI=1S/C14H17Cl2N2O4PS2/c1-3-21-23(19,24-4-2)25-9-13-17-14(18-22-13)20-8-10-5-6-11(15)7-12(10)16/h5-7H,3-4,8-9H2,1-2H3
• InChIKey: XGNIXVTVPNSKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00110146
• PubChem SID: 162073702
• PubChem CID: 2799494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6949763
• LogD (pH = 7.4): 4.6949763
• Log P: 4.6949763
• Molar Refractivity: 105.7253 cm^3
• Polarizability: 40.914867 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true