4-[2-(2,3,6-trifluorophenyl)ethyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 679541
• Molecular Formular: C12H14F3NO2S
• Molecular Mass: 293.3052696
• Monoisotopic Mass: 293.06973435
• SMILES: S1(=O)(=O)CCN(CC1)CCc1c(c(ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1CCN1CCS(=O)(=O)CC1)F)F
• InChI: InChI=1S/C12H14F3NO2S/c13-10-1-2-11(14)12(15)9(10)3-4-16-5-7-19(17,18)8-6-16/h1-2H,3-8H2
• InChIKey: QAEBMZRILZKVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,3,6-trifluorophenyl)ethyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(2,3,6-trifluorophenyl)ethyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[2-(2,3,6-trifluorophenyl)ethyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Polarizability: 25.522629 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.291635
• LogD (pH = 7.4): 1.2917647
• Log P: 1.2917664
• Molar Refractivity: 65.6067 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -1.36