3-octyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231565
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCCCCCC
• Canonical SMILES: CCCCCCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H22N2OS/c1-2-3-4-5-6-9-12-18-15(19)13-10-7-8-11-14(13)17-16(18)20/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,20)
• InChIKey: MNBKNTWRJXXYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-octyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-octyl-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-octyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03973233
• PubChem SID: 164287475
• PubChem CID: 2415334

CALCULATED PROPERTIES

• Acid pKa: 6.6212983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.05755
• LogD (pH = 7.4): 4.397269
• Log P: 5.0862017
• Molar Refractivity: 87.8325 cm^3
• Polarizability: 32.79755 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 5.049

Product Information

• Purity: 95%