4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

• ChemBase ID: 60639
• Molecular Formular: C12H11NS3
• Molecular Mass: 265.41744
• Monoisotopic Mass: 265.00536236
• SMILES: c12c(ssc1=S)C(Nc1c2cccc1)(C)C
• Canonical SMILES: S=c1ssc2c1c1ccccc1NC2(C)C
• InChI: InChI=1S/C12H11NS3/c1-12(2)10-9(11(14)16-15-10)7-5-3-4-6-8(7)13-12/h3-6,13H,1-2H3
• InChIKey: QAHMULIRAAEXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• IUPAC Traditional name: 4,4-dimethyl-5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• Synonyms: 4,4-Dimethyl-4,5-dihydro-1H-[1,2]dithiolo-[3,4-c]quinoline-1-thione

Database IDs

• MDL Number: MFCD00193037
• PubChem SID: 162026380
• PubChem CID: 3090505

CALCULATED PROPERTIES

• Acid pKa: 17.1884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6568913
• LogD (pH = 7.4): 3.6581125
• Log P: 3.658128
• Molar Refractivity: 80.809 cm^3
• Polarizability: 30.558466 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