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

• ChemBase ID: 86585
• Molecular Formular: C14H18N3O6PS2
• Molecular Mass: 419.412981
• Monoisotopic Mass: 419.03746394
• SMILES: n1c(onc1COc1ccc(cc1)[N+](=O)[O-])CSP(=O)(SCC)OCC
• Canonical SMILES: CCOP(=O)(SCc1onc(n1)COc1ccc(cc1)[N+](=O)[O-])SCC
• InChI: InChI=1S/C14H18N3O6PS2/c1-3-22-24(20,25-4-2)26-10-14-15-13(16-23-14)9-21-12-7-5-11(6-8-12)17(18)19/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: NDIOUFDTZFIGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00110143
• PubChem SID: 162073701
• PubChem CID: 2799490

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.624859
• LogD (pH = 7.4): 3.624859
• Log P: 3.624859
• Molar Refractivity: 103.0051 cm^3
• Polarizability: 39.028877 Å^3
• Polar Surface Area: 120.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true