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

• ChemBase ID: 60642
• Molecular Formular: C13H13NS3
• Molecular Mass: 279.44402
• Monoisotopic Mass: 279.02101242
• SMILES: c12c(ssc2=S)C(Nc2c1cccc2C)(C)C
• Canonical SMILES: Cc1cccc2c1NC(C)(C)c1c2c(=S)ss1
• InChI: InChI=1S/C13H13NS3/c1-7-5-4-6-8-9-11(16-17-12(9)15)13(2,3)14-10(7)8/h4-6,14H,1-3H3
• InChIKey: AQRPGPLODOTTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00184282
• PubChem SID: 162026383
• PubChem CID: 1965834

CALCULATED PROPERTIES

• Acid pKa: 17.146936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1704297
• LogD (pH = 7.4): 4.1715355
• Log P: 4.1715493
• Molar Refractivity: 85.8502 cm^3
• Polarizability: 32.32479 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