2-sulfanyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230308
• Molecular Formular: C15H9F3N2OS
• Molecular Mass: 322.3049696
• Monoisotopic Mass: 322.03876858
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H9F3N2OS/c16-15(17,18)9-4-3-5-10(8-9)20-13(21)11-6-1-2-7-12(11)19-14(20)22/h1-8H,(H,19,22)
• InChIKey: YUXDGVQAVUZOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-3-[3-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• Synonyms: 2-Mercapto-3-(3-trifluoromethyl-phenyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00174842
• PubChem SID: 164286218
• PubChem CID: 805279

CALCULATED PROPERTIES

• Acid pKa: 5.6857553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.321736
• LogD (pH = 7.4): 3.471794
• Log P: 4.519835
• Molar Refractivity: 81.3062 cm^3
• Polarizability: 28.917713 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.698

Product Information

• Purity: 95%