3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232481
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCC1=CCCCC1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1
• InChI: InChI=1S/C16H18N2OS/c19-15-13-8-4-5-9-14(13)17-16(20)18(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,17,20)
• InChIKey: JDECVXZEQNKTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2-cyclohex-1-en-1-ylethyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04608658
• PubChem SID: 164288391
• PubChem CID: 807484

CALCULATED PROPERTIES

• Acid pKa: 6.6282797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0312138
• LogD (pH = 7.4): 3.3743699
• Log P: 4.0593467
• Molar Refractivity: 86.8279 cm^3
• Polarizability: 31.826576 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.042

Product Information

• Purity: 95%