5-(methanesulfonylmethyl)-2-(thiophen-3-yl)pyridine

• ChemBase ID: 682599
• Molecular Formular: C11H11NO2S2
• Molecular Mass: 253.34054
• Monoisotopic Mass: 253.0231206
• SMILES: S(=O)(=O)(Cc1cnc(c2cscc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)c1ccsc1
• InChI: InChI=1S/C11H11NO2S2/c1-16(13,14)8-9-2-3-11(12-6-9)10-4-5-15-7-10/h2-7H,8H2,1H3
• InChIKey: BWGBMSLOUZBNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonylmethyl)-2-(thiophen-3-yl)pyridine
• IUPAC Traditional name: 5-(methanesulfonylmethyl)-2-(thiophen-3-yl)pyridine
• Synonyms: 5-[(methylsulfonyl)methyl]-2-(3-thienyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.935228
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1631312
• LogD (pH = 7.4): 1.1714289
• Log P: 1.1715358
• Molar Refractivity: 64.7757 cm^3
• Polarizability: 26.885014 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: 0.78
• LOG S: -1.71
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3