3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1λ6-thiane-1,1-dione

• ChemBase ID: 355692
• Molecular Formular: C12H13ClF3NO2S
• Molecular Mass: 327.7503296
• Monoisotopic Mass: 327.030762
• SMILES: S1(=O)(=O)CC(Cc2ncc(C(F)(F)F)cc2Cl)CCC1
• Canonical SMILES: Clc1cc(cnc1CC1CCCS(=O)(=O)C1)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3NO2S/c13-10-5-9(12(14,15)16)6-17-11(10)4-8-2-1-3-20(18,19)7-8/h5-6,8H,1-4,7H2
• InChIKey: PXTJWTUBPFDJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1λ^6-thiane-1,1-dione
• Synonyms: 3-chloro-2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-5-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9351813
• LogD (pH = 7.4): 1.9352541
• Log P: 1.9352549
• Molar Refractivity: 69.8744 cm^3
• Polarizability: 27.150877 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.57
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3