6-fluoro-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 265201
• Molecular Formular: C8H5FN2OS
• Molecular Mass: 196.2015032
• Monoisotopic Mass: 196.01066201
• SMILES: [nH]1c(=O)c2c(nc1S)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)[nH]c(n2)S
• InChI: InChI=1S/C8H5FN2OS/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
• InChIKey: GHVBYTWFUWPYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-fluoro-2-sulfanyl-3H-quinazolin-4-one
• Synonyms: 6-fluoro-2-sulfanyl-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD09041760
• PubChem SID: 164321111
• PubChem CID: 12448882

CALCULATED PROPERTIES

• Acid pKa: 6.0484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8105766
• LogD (pH = 7.4): 0.9532997
• Log P: 1.9030539
• Molar Refractivity: 50.8746 cm^3
• Polarizability: 17.816416 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 345 - 347°C
• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%