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

• ChemBase ID: 243826
• Molecular Formular: C10H9FN2OS
• Molecular Mass: 224.2546632
• Monoisotopic Mass: 224.04196214
• SMILES: n1(c(nc2c(c1=O)cc(cc2)F)S)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C10H9FN2OS/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15)
• InChIKey: FGRJYXLUJMYZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041433
• PubChem SID: 164299736
• PubChem CID: 16767976

CALCULATED PROPERTIES

• Acid pKa: 6.1742206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4115784
• LogD (pH = 7.4): 1.579527
• Log P: 2.483538
• Molar Refractivity: 60.5199 cm^3
• Polarizability: 21.463634 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%