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

• ChemBase ID: 84319
• Molecular Formular: C15H18Cl2NO3PS2
• Molecular Mass: 426.318081
• Monoisotopic Mass: 424.98427743
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCc1c(C)onc1c1c(Cl)cccc1Cl)OCC
• InChI: InChI=1S/C15H18Cl2NO3PS2/c1-4-19-22(23,20-5-2)24-9-11-10(3)21-18-15(11)14-12(16)7-6-8-13(14)17/h6-8H,4-5,9H2,1-3H3
• InChIKey: PDPPFJRIYRWOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00125077
• PubChem SID: 162071435
• PubChem CID: 617522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7419515
• LogD (pH = 7.4): 5.741953
• Log P: 5.741953
• Molar Refractivity: 107.6639 cm^3
• Polarizability: 43.191444 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false