3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-benzo[g]quinazolin-4-one

• ChemBase ID: 248560
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1(c(=O)c2c(nc1S)cc1c(c2)cccc1)CC=C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)cc1c(c2)cccc1
• InChI: InChI=1S/C15H12N2OS/c1-2-7-17-14(18)12-8-10-5-3-4-6-11(10)9-13(12)16-15(17)19/h2-6,8-9H,1,7H2,(H,16,19)
• InChIKey: IJLIVIVJBOGYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-benzo[g]quinazolin-4-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-2-sulfanylbenzo[g]quinazolin-4-one
• Synonyms: 3-allyl-2-mercaptobenzo[g]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06655553
• PubChem SID: 164304470
• PubChem CID: 700940

CALCULATED PROPERTIES

• Acid pKa: 6.6302695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.676541
• LogD (pH = 7.4): 3.0206947
• Log P: 3.7047546
• Molar Refractivity: 81.1678 cm^3
• Polarizability: 30.88084 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 3.294

Product Information

• Purity: 95%