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

• ChemBase ID: 60719
• Molecular Formular: C13H13NOS3
• Molecular Mass: 295.44342
• Monoisotopic Mass: 295.01592704
• SMILES: c12c(ssc2=S)C(Nc2c1ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)NC(c1c2c(=S)ss1)(C)C
• InChI: InChI=1S/C13H13NOS3/c1-13(2)11-10(12(16)18-17-11)8-5-4-7(15-3)6-9(8)14-13/h4-6,14H,1-3H3
• InChIKey: UJMHFRJIWAETOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• IUPAC Traditional name: 7-methoxy-4,4-dimethyl-5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
• Synonyms: 7-Methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione

Database IDs

• MDL Number: MFCD00532538
• PubChem SID: 162026460
• PubChem CID: 624509

CALCULATED PROPERTIES

• Acid pKa: 16.32544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5000556
• LogD (pH = 7.4): 3.5004516
• Log P: 3.5004568
• Molar Refractivity: 87.2722 cm^3
• Polarizability: 33.05196 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false