[(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene](methyl)amine

• ChemBase ID: 80899
• Molecular Formular: C26H30NOPS
• Molecular Mass: 435.561261
• Monoisotopic Mass: 435.17857222
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)/C(=N/C)/SCc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: C/N=C(/P(=O)(c1ccccc1)c1ccccc1)\SCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C26H30NOPS/c1-18-19(2)21(4)25(22(5)20(18)3)17-30-26(27-6)29(28,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16H,17H2,1-6H3
• InChIKey: MNHPIJZIABAFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene](methyl)amine
• IUPAC Traditional name: [(diphenylphosphoroso)({[(pentamethylphenyl)methyl]sulfanyl})methylidene](methyl)amine
• Synonyms: 2,3,4,5,6-pentamethylbenzyl N-methyloxo(diphenyl)phosphoranecarboximidothioate

Database IDs

• MDL Number: MFCD00118923
• PubChem SID: 162068018
• PubChem CID: 2776721

CALCULATED PROPERTIES

• Log P: 8.5393
• Molar Refractivity: 132.6983 cm^3
• Polarizability: 51.14399 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.5356865
• LogD (pH = 7.4): 8.539254