3-(butan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231773
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(CC)C
• Canonical SMILES: CCC(n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H14N2OS/c1-3-8(2)14-11(15)9-6-4-5-7-10(9)13-12(14)16/h4-8H,3H2,1-2H3,(H,13,16)
• InChIKey: QHFSMCPUFWXIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(sec-butyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-sec-Butyl-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD02675209
• PubChem SID: 164287683
• PubChem CID: 3531453

CALCULATED PROPERTIES

• Acid pKa: 6.5603256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2471144
• LogD (pH = 7.4): 2.5575328
• Log P: 3.2799335
• Molar Refractivity: 69.2463 cm^3
• Polarizability: 25.428862 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.713

Product Information

• Purity: 95%