3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenol

• ChemBase ID: 508695
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: c1(nnc(s1)C)c1c(c2cc(O)ccc2)cccc1
• Canonical SMILES: Oc1cccc(c1)c1ccccc1c1nnc(s1)C
• InChI: InChI=1S/C15H12N2OS/c1-10-16-17-15(19-10)14-8-3-2-7-13(14)11-5-4-6-12(18)9-11/h2-9,18H,1H3
• InChIKey: FITXGCWMDGNEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenol
• IUPAC Traditional name: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenol
• Synonyms: 2'-(5-methyl-1,3,4-thiadiazol-2-yl)-3-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.791434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.239759
• LogD (pH = 7.4): 3.2380376
• Log P: 3.2397869
• Molar Refractivity: 88.0486 cm^3
• Polarizability: 30.856579 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -2.68
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2