3-methylquinoxaline-2-thiol

• ChemBase ID: 230139
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: n1c(c(nc2c1cccc2)C)S
• Canonical SMILES: Cc1nc2ccccc2nc1S
• InChI: InChI=1S/C9H8N2S/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)
• InChIKey: KLCBAOCZHIDYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoxaline-2-thiol
• IUPAC Traditional name: 3-methylquinoxaline-2-thiol
• Synonyms: 3-methylquinoxaline-2-thiol

Database IDs

• CAS Number: 58773-29-8
• MDL Number: MFCD00546511
• PubChem SID: 164286049
• PubChem CID: 736091

CALCULATED PROPERTIES

• Acid pKa: 7.9029098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1163702
• LogD (pH = 7.4): 2.004561
• Log P: 2.1181133
• Molar Refractivity: 50.3652 cm^3
• Polarizability: 20.919058 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.464

Product Information

• Purity: 95%