7-methoxy-2-sulfanylquinoline-3-carbonitrile

• ChemBase ID: 14356
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: c12c(cc(cc2)OC)nc(c(c1)C#N)S
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)C#N)S
• InChI: InChI=1S/C11H8N2OS/c1-14-9-3-2-7-4-8(6-12)11(15)13-10(7)5-9/h2-5H,1H3,(H,13,15)
• InChIKey: BVWBDRFIVYOYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-sulfanylquinoline-3-carbonitrile
• IUPAC Traditional name: 7-methoxy-2-sulfanylquinoline-3-carbonitrile
• Synonyms: 2-Mercapto-7-methoxy-quinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD02232020
• PubChem SID: 160977663
• PubChem CID: 865244

CALCULATED PROPERTIES

• Acid pKa: 7.300889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5104313
• LogD (pH = 7.4): 2.183565
• Log P: 2.5169902
• Molar Refractivity: 60.4874 cm^3
• Polarizability: 24.363462 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false