3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230112
• Molecular Formular: C14H10N2OS
• Molecular Mass: 254.307
• Monoisotopic Mass: 254.05138395
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
• InChIKey: CRGOYNYLYMPGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-phenyl-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-phenyl-3H-quinazolin-4-one

Database IDs

• CAS Number: 18741-24-7
• MDL Number: MFCD00023895
• PubChem SID: 164286022
• PubChem CID: 680914

CALCULATED PROPERTIES

• Acid pKa: 6.0329866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5394185
• LogD (pH = 7.4): 2.684043
• Log P: 3.6419864
• Molar Refractivity: 75.3325 cm^3
• Polarizability: 27.841444 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%