2-chloro-3-[(4-methoxyphenyl)sulfanyl]quinoxaline

• ChemBase ID: 81757
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: n1c2ccccc2nc(c1Sc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)Sc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C15H11ClN2OS/c1-19-10-6-8-11(9-7-10)20-15-14(16)17-12-4-2-3-5-13(12)18-15/h2-9H,1H3
• InChIKey: MJQQZGLVLLEYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[(4-methoxyphenyl)sulfanyl]quinoxaline
• IUPAC Traditional name: 2-chloro-3-[(4-methoxyphenyl)sulfanyl]quinoxaline
• Synonyms: 2-Chloro-3-[(4-methoxyphenyl)sulphanyl]quinoxaline; 4-[(3-Chloroquinoxalin-2-yl)sulphanyl]anisole; 2-Chloro-3-[(4-methoxyphenyl)thio]quinoxaline

Database IDs

• CAS Number: 87378-88-9
• MDL Number: MFCD01935262
• PubChem SID: 162068876
• PubChem CID: 2777722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.748836
• LogD (pH = 7.4): 4.748836
• Log P: 4.748836
• Molar Refractivity: 82.7773 cm^3
• Polarizability: 33.17226 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Harmful