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

• ChemBase ID: 60646
• Molecular Formular: C14H15NOS3
• Molecular Mass: 309.47
• Monoisotopic Mass: 309.03157711
• SMILES: c12c(ssc2=S)C(Nc2c1cc(cc2)OCC)(C)C
• Canonical SMILES: CCOc1ccc2c(c1)c1c(=S)ssc1C(N2)(C)C
• InChI: InChI=1S/C14H15NOS3/c1-4-16-8-5-6-10-9(7-8)11-12(14(2,3)15-10)18-19-13(11)17/h5-7,15H,4H2,1-3H3
• InChIKey: YRRDXVRXIOZCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• IUPAC Traditional name: 8-ethoxy-4,4-dimethyl-5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• Synonyms: 8-Ethoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione

Database IDs

• MDL Number: MFCD00193039
• PubChem SID: 162026387
• PubChem CID: 1841561

CALCULATED PROPERTIES

• Acid pKa: 18.544159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.843109
• LogD (pH = 7.4): 3.8570836
• Log P: 3.8572648
• Molar Refractivity: 92.0208 cm^3
• Polarizability: 34.896183 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false