2-chloro-3-(thiomorpholin-4-yl)quinoxaline

• ChemBase ID: 83072
• Molecular Formular: C12H12ClN3S
• Molecular Mass: 265.76178
• Monoisotopic Mass: 265.04404608
• SMILES: n1c(c(nc2c1cccc2)Cl)N1CCSCC1
• Canonical SMILES: Clc1nc2ccccc2nc1N1CCSCC1
• InChI: InChI=1S/C12H12ClN3S/c13-11-12(16-5-7-17-8-6-16)15-10-4-2-1-3-9(10)14-11/h1-4H,5-8H2
• InChIKey: WFLWIKWIZITKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(thiomorpholin-4-yl)quinoxaline
• IUPAC Traditional name: 2-chloro-3-(thiomorpholin-4-yl)quinoxaline
• Synonyms: 4-(3-chloroquinoxalin-2-yl)thiomorpholine

Database IDs

• MDL Number: MFCD00105619
• PubChem SID: 162070191
• PubChem CID: 2779546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1868594
• LogD (pH = 7.4): 3.186959
• Log P: 3.1869605
• Molar Refractivity: 73.4187 cm^3
• Polarizability: 28.831738 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true