diethyl ({[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 84339
• Molecular Formular: C13H16ClN2O3PS2
• Molecular Mass: 378.834501
• Monoisotopic Mass: 378.00284869
• SMILES: n1c(onc1c1ccc(cc1)Cl)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(OCC)SCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClN2O3PS2/c1-3-17-20(21,18-4-2)22-9-12-15-13(16-19-12)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: UGUBAYAJDHWDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl ({[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl(sulfanylidene)phosphonite
• Synonyms: S-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl} O,O-diethyl phosphodithioate

Database IDs

• MDL Number: MFCD01764502
• PubChem SID: 162071455
• PubChem CID: 2781914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9493923
• LogD (pH = 7.4): 4.9493923
• Log P: 4.9493923
• Molar Refractivity: 106.8018 cm^3
• Polarizability: 37.998676 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true