4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-8-yl benzoate

• ChemBase ID: 60648
• Molecular Formular: C19H15NO2S3
• Molecular Mass: 385.5229
• Monoisotopic Mass: 385.02649173
• SMILES: c12c(ssc2=S)C(Nc2c1cc(OC(=O)c1ccccc1)cc2)(C)C
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)c1c(=S)ssc1C(N2)(C)C
• InChI: InChI=1S/C19H15NO2S3/c1-19(2)16-15(18(23)25-24-16)13-10-12(8-9-14(13)20-19)22-17(21)11-6-4-3-5-7-11/h3-10,20H,1-2H3
• InChIKey: QLQBTVRIXCPCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-8-yl benzoate
• IUPAC Traditional name: 4,4-dimethyl-1-sulfanylidene-5H-[1,2]dithiolo[3,4-c]quinolin-8-yl benzoate
• Synonyms: 4,4-Dimethyl-1-thioxo-4,5-dihydro-1H-[1,2]-dithiolo[3,4-c]quinolin-8-yl benzoate

Database IDs

• MDL Number: MFCD01960201
• PubChem SID: 162026389
• PubChem CID: 1911516

CALCULATED PROPERTIES

• Acid pKa: 17.272402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.318123
• LogD (pH = 7.4): 5.3195453
• Log P: 5.3195634
• Molar Refractivity: 112.6119 cm^3
• Polarizability: 42.683537 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false