4,4,6,8-tetramethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

• ChemBase ID: 60644
• Molecular Formular: C14H15NS3
• Molecular Mass: 293.4706
• Monoisotopic Mass: 293.03666249
• SMILES: c12c(ssc2=S)C(Nc2c1cc(cc2C)C)(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c1c(=S)ssc1C(N2)(C)C
• InChI: InChI=1S/C14H15NS3/c1-7-5-8(2)11-9(6-7)10-12(14(3,4)15-11)17-18-13(10)16/h5-6,15H,1-4H3
• InChIKey: OCGSUULFZGILFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6,8-tetramethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• IUPAC Traditional name: 4,4,6,8-tetramethyl-5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• Synonyms: 4,4,6,8-Tetramethyl-4,5-dihydro-1H-[1,2]dithiolo-[3,4-c]quinoline-1-thione

Database IDs

• MDL Number: MFCD01156173
• PubChem SID: 162026385
• PubChem CID: 1959790

CALCULATED PROPERTIES

• Acid pKa: 17.823214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6818624
• LogD (pH = 7.4): 4.6849313
• Log P: 4.684971
• Molar Refractivity: 90.8914 cm^3
• Polarizability: 34.090195 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