4,4,7,8-tetramethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

• ChemBase ID: 60643
• Molecular Formular: C14H15NS3
• Molecular Mass: 293.4706
• Monoisotopic Mass: 293.03666249
• SMILES: c12c(ssc2=S)C(Nc2c1cc(c(c2)C)C)(C)C
• Canonical SMILES: Cc1cc2c(cc1C)NC(c1c2c(=S)ss1)(C)C
• InChI: InChI=1S/C14H15NS3/c1-7-5-9-10(6-8(7)2)15-14(3,4)12-11(9)13(16)18-17-12/h5-6,15H,1-4H3
• InChIKey: BEMAVAXMEKMYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,7,8-tetramethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• IUPAC Traditional name: 4,4,7,8-tetramethyl-5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• Synonyms: 4,4,7,8-Tetramethyl-4,5-dihydro-1H-[1,2]dithiolo-[3,4-c]quinoline-1-thione

Database IDs

• MDL Number: MFCD01036900
• PubChem SID: 162026384
• PubChem CID: 1973863

CALCULATED PROPERTIES

• Acid pKa: 17.946875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6808567
• LogD (pH = 7.4): 4.684919
• Log P: 4.684971
• Molar Refractivity: 90.8914 cm^3
• Polarizability: 34.0898 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false