4-tert-butyl-N-[diethyl(sulfanylidene)-$l^{5}-phosphanyl]aniline

• ChemBase ID: 84329
• Molecular Formular: C14H24NPS
• Molecular Mass: 269.385821
• Monoisotopic Mass: 269.1367074
• SMILES: P(=S)(Nc1ccc(cc1)C(C)(C)C)(CC)CC
• Canonical SMILES: CCP(=S)(Nc1ccc(cc1)C(C)(C)C)CC
• InChI: InChI=1S/C14H24NPS/c1-6-16(17,7-2)15-13-10-8-12(9-11-13)14(3,4)5/h8-11H,6-7H2,1-5H3,(H,15,17)
• InChIKey: UGTFWJHESFDTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-[diethyl(sulfanylidene)-$l^{5}-phosphanyl]aniline
• IUPAC Traditional name: 4-tert-butyl-N-[diethyl(sulfanylidene)-$l^{5}-phosphanyl]aniline
• Synonyms: [4-(tert-butyl)anilino](diethyl)thioxophosphorane

Database IDs

• MDL Number: MFCD00831566
• PubChem SID: 162071445
• PubChem CID: 622865

CALCULATED PROPERTIES

• Acid pKa: 8.808382
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.800802
• LogD (pH = 7.4): 3.7855842
• Log P: 3.801
• Molar Refractivity: 83.2966 cm^3
• Polarizability: 32.80746 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true