2-[3-(4-methanesulfonylphenyl)phenyl]-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 635731
• Molecular Formular: C16H14N2O2S2
• Molecular Mass: 330.42456
• Monoisotopic Mass: 330.0496697
• SMILES: c1(nnc(s1)C)c1cc(c2ccc(S(=O)(=O)C)cc2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H14N2O2S2/c1-11-17-18-16(21-11)14-5-3-4-13(10-14)12-6-8-15(9-7-12)22(2,19)20/h3-10H,1-2H3
• InChIKey: ZHVHHAZTNTYNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methanesulfonylphenyl)phenyl]-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-[3-(4-methanesulfonylphenyl)phenyl]-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-methyl-5-[4'-(methylsulfonyl)biphenyl-3-yl]-1,3,4-thiadiazole

CALCULATED PROPERTIES

JChem

• Polarizability: 36.19887 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.698454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.383654
• LogD (pH = 7.4): 2.3836608
• Log P: 2.3836608
• Molar Refractivity: 100.0713 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.72