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

• ChemBase ID: 232604
• Molecular Formular: C15H9F3N2OS
• Molecular Mass: 322.3049696
• Monoisotopic Mass: 322.03876858
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H9F3N2OS/c16-15(17,18)10-6-2-4-8-12(10)20-13(21)9-5-1-3-7-11(9)19-14(20)22/h1-8H,(H,19,22)
• InChIKey: FHOMVDFAYKUETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04618139
• PubChem SID: 164288514
• PubChem CID: 4829938

CALCULATED PROPERTIES

• Acid pKa: 5.6779447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3189893
• LogD (pH = 7.4): 3.4702997
• Log P: 4.519835
• Molar Refractivity: 81.3062 cm^3
• Polarizability: 28.918707 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.698

Product Information

• Purity: 95%