8-chloro-2-(thiomorpholin-4-ylmethyl)quinoline

• ChemBase ID: 490468
• Molecular Formular: C14H15ClN2S
• Molecular Mass: 278.8003
• Monoisotopic Mass: 278.06444717
• SMILES: n1c2c(Cl)cccc2ccc1CN1CCSCC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCSCC1
• InChI: InChI=1S/C14H15ClN2S/c15-13-3-1-2-11-4-5-12(16-14(11)13)10-17-6-8-18-9-7-17/h1-5H,6-10H2
• InChIKey: CFYSAWQPDYXUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(thiomorpholin-4-ylmethyl)quinoline
• IUPAC Traditional name: 8-chloro-2-(thiomorpholin-4-ylmethyl)quinoline
• Synonyms: 8-chloro-2-(thiomorpholin-4-ylmethyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.238214
• LogD (pH = 7.4): 3.0842447
• Log P: 3.1189725
• Molar Refractivity: 78.1647 cm^3
• Polarizability: 31.915089 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.29
• LOG S: -2.18
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2