3-methyl-2-sulfanyl-3H,4H-benzo[g]quinazolin-4-one

• ChemBase ID: 248540
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: n1(c(=O)c2c(nc1S)cc1c(c2)cccc1)C
• Canonical SMILES: Cn1c(S)nc2c(c1=O)cc1c(c2)cccc1
• InChI: InChI=1S/C13H10N2OS/c1-15-12(16)10-6-8-4-2-3-5-9(8)7-11(10)14-13(15)17/h2-7H,1H3,(H,14,17)
• InChIKey: WPPUJQZCOIHRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-sulfanyl-3H,4H-benzo[g]quinazolin-4-one
• IUPAC Traditional name: 3-methyl-2-sulfanylbenzo[g]quinazolin-4-one
• Synonyms: 2-mercapto-3-methylbenzo[g]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06655550
• PubChem SID: 164304450
• PubChem CID: 4841364

CALCULATED PROPERTIES

• Acid pKa: 6.5932007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.943763
• LogD (pH = 7.4): 2.269753
• Log P: 2.9735048
• Molar Refractivity: 72.0051 cm^3
• Polarizability: 27.424917 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%