2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazolin-6-one

• ChemBase ID: 806664
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: C1(=O)CCc2nc(ncc2C1)SC
• Canonical SMILES: CSc1ncc2c(n1)CCC(=O)C2
• InChI: InChI=1S/C9H10N2OS/c1-13-9-10-5-6-4-7(12)2-3-8(6)11-9/h5H,2-4H2,1H3
• InChIKey: BCIURQGJDKHCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazolin-6-one
• IUPAC Traditional name: 2-(methylsulfanyl)-7,8-dihydro-5H-quinazolin-6-one
• Synonyms: 5,6,7,8-TETRAHYDRO-2-METHYLTHIO-6-QUINAZOLINONE

CALCULATED PROPERTIES

• Acid pKa: 12.722259
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5036609
• LogD (pH = 7.4): 1.5036886
• Log P: 1.5036911
• Molar Refractivity: 53.127 cm^3
• Polarizability: 20.169289 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%