dimethyl ({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}sulfanyl)(sulfanylidene)phosphonite

• ChemBase ID: 84321
• Molecular Formular: C13H14Cl2NO3PS2
• Molecular Mass: 398.264921
• Monoisotopic Mass: 396.9529773
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CSP(=S)(OC)OC
• Canonical SMILES: COP(=S)(SCc1c(C)onc1c1c(Cl)cccc1Cl)OC
• InChI: InChI=1S/C13H14Cl2NO3PS2/c1-8-9(7-22-20(21,17-2)18-3)13(16-19-8)12-10(14)5-4-6-11(12)15/h4-6H,7H2,1-3H3
• InChIKey: ZNHFPTRPSAKFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl ({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}sulfanyl)(sulfanylidene)phosphonite
• IUPAC Traditional name: dimethyl {[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}sulfanyl(sulfanylidene)phosphonite
• Synonyms: S-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl} O,O-dimethyl phosphodithioate

Database IDs

• MDL Number: MFCD00831556
• PubChem SID: 162071437
• PubChem CID: 617523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0283356
• LogD (pH = 7.4): 5.028337
• Log P: 5.028337
• Molar Refractivity: 98.1667 cm^3
• Polarizability: 39.52128 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false