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

• ChemBase ID: 86433
• Molecular Formular: C14H17Br2N2O4PS2
• Molecular Mass: 532.207541
• Monoisotopic Mass: 529.87340966
• SMILES: n1c(onc1c1cc(c(c(c1)Br)OC)Br)CSP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCc1onc(n1)c1cc(Br)c(c(c1)Br)OC)OCC
• InChI: InChI=1S/C14H17Br2N2O4PS2/c1-4-20-23(24,21-5-2)25-8-12-17-14(18-22-12)9-6-10(15)13(19-3)11(16)7-9/h6-7H,4-5,8H2,1-3H3
• InChIKey: OLQLIGSFFWLDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177219
• PubChem SID: 162073549
• PubChem CID: 2798883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7326117
• LogD (pH = 7.4): 5.7326117
• Log P: 5.7326117
• Molar Refractivity: 123.7058 cm^3
• Polarizability: 44.434795 Å^3
• Polar Surface Area: 66.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false