quinoxaline-2,3-dithiol

• ChemBase ID: 251257
• Molecular Formular: C8H6N2S2
• Molecular Mass: 194.27664
• Monoisotopic Mass: 193.9972402
• SMILES: n1c(c(nc2c1cccc2)S)S
• Canonical SMILES: Sc1nc2ccccc2nc1S
• InChI: InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)
• InChIKey: YFBUDXNMBTUSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2,3-dithiol
• IUPAC Traditional name: quinoxaline-2,3-dithiol
• Synonyms: quinoxaline-2,3-dithiol

Database IDs

• CAS Number: 1199-03-7
• MDL Number: MFCD00039726
• PubChem SID: 164307167
• PubChem CID: 2735127

CALCULATED PROPERTIES

• Acid pKa: 7.2608976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6672115
• LogD (pH = 7.4): 2.2946196
• Log P: 2.6744077
• Molar Refractivity: 54.097 cm^3
• Polarizability: 22.20267 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 344 - 346°C
• Hydrophobicity(logP): 3.283

Product Information

• Purity: 95%