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

• ChemBase ID: 813944
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: C1CCc2nc(ncc2C1=O)SC
• Canonical SMILES: CSc1ncc2c(n1)CCCC2=O
• InChI: InChI=1S/C9H10N2OS/c1-13-9-10-5-6-7(11-9)3-2-4-8(6)12/h5H,2-4H2,1H3
• InChIKey: CBDXJNWTFCTGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21599-35-9

CALCULATED PROPERTIES

• Acid pKa: 15.515076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5385306
• LogD (pH = 7.4): 1.5385334
• Log P: 1.5385334
• Molar Refractivity: 53.2721 cm^3
• Polarizability: 20.156805 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%