N-(2-chloro-6-methylphenyl)thiomorpholine-4-carboxamide

• ChemBase ID: 854314
• Molecular Formular: C12H15ClN2OS
• Molecular Mass: 270.7783
• Monoisotopic Mass: 270.05936179
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C12H15ClN2OS/c1-9-3-2-4-10(13)11(9)14-12(16)15-5-7-17-8-6-15/h2-4H,5-8H2,1H3,(H,14,16)
• InChIKey: VFSCPTIKADOVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)thiomorpholine-4-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.148954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8033874
• LogD (pH = 7.4): 2.8033803
• Log P: 2.8033876
• Molar Refractivity: 74.5972 cm^3
• Polarizability: 27.859491 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.21
• LOG S: -3.06
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1