quinoxaline-2-thiol

• ChemBase ID: 40594
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: n1c(cnc2c1cccc2)S
• Canonical SMILES: Sc1cnc2c(n1)cccc2
• InChI: InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)
• InChIKey: INQXGZFDGDSRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-2-thiol
• IUPAC Traditional name: quinoxaline-2-thiol
• Synonyms: quinoxaline-2-thiol; 2-Quinoxalinethiol

Database IDs

• CAS Number: 6962-54-5
• MDL Number: MFCD00138789
• PubChem SID: 162045357
• PubChem CID: 2763605

CALCULATED PROPERTIES

• Acid pKa: 7.759016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9844296
• LogD (pH = 7.4): 1.8361962
• Log P: 1.9867431
• Molar Refractivity: 45.7737 cm^3
• Polarizability: 19.154863 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 195 °C; 192-195°C
• Hydrophobicity(logP): -0.035

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%