4-[4-(6-methylpyridin-3-yl)benzenesulfonyl]thiomorpholine

• ChemBase ID: 454837
• Molecular Formular: C16H18N2O2S2
• Molecular Mass: 334.45632
• Monoisotopic Mass: 334.08096983
• SMILES: S(=O)(=O)(N1CCSCC1)c1ccc(c2cnc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cn1)c1ccc(cc1)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C16H18N2O2S2/c1-13-2-3-15(12-17-13)14-4-6-16(7-5-14)22(19,20)18-8-10-21-11-9-18/h2-7,12H,8-11H2,1H3
• InChIKey: BLSUVYNNQKMGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(6-methylpyridin-3-yl)benzenesulfonyl]thiomorpholine
• IUPAC Traditional name: 4-[4-(6-methylpyridin-3-yl)benzenesulfonyl]thiomorpholine
• Synonyms: 4-{[4-(6-methylpyridin-3-yl)phenyl]sulfonyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7252979
• LogD (pH = 7.4): 1.9449571
• Log P: 1.9487106
• Molar Refractivity: 90.9402 cm^3
• Polarizability: 37.112278 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -3.97
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2