1H,3H-thieno[3,4-b]quinoxaline

• ChemBase ID: 300274
• Molecular Formular: C10H8N2S
• Molecular Mass: 188.24892
• Monoisotopic Mass: 188.04081927
• SMILES: c1ccc2c(c1)nc1c(n2)CSC1
• Canonical SMILES: S1Cc2c(C1)nc1c(n2)cccc1
• InChI: InChI=1S/C10H8N2S/c1-2-4-8-7(3-1)11-9-5-13-6-10(9)12-8/h1-4H,5-6H2
• InChIKey: OSKBIJDQSJQRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,3H-thieno[3,4-b]quinoxaline
• IUPAC Traditional name: 1H,3H-thieno[3,4-b]quinoxaline
• Synonyms: Quinoxalino[2,3-c]tetrahydrothiophene; 1,3-Dihydrothieno[3,4-b]quinoxaline

Database IDs

• CAS Number: 3138-80-5
• MDL Number: MFCD22683025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5653803
• LogD (pH = 7.4): 1.5653883
• Log P: 1.5653884
• Molar Refractivity: 52.7021 cm^3
• Polarizability: 22.106247 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%