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

• ChemBase ID: 60720
• Molecular Formular: C15H17NS3
• Molecular Mass: 307.49718
• Monoisotopic Mass: 307.05231255
• SMILES: c12c(c3c(N(C1(C)C)CCC)cccc3)c(=S)ss2
• Canonical SMILES: CCCN1c2ccccc2c2c(C1(C)C)ssc2=S
• InChI: InChI=1S/C15H17NS3/c1-4-9-16-11-8-6-5-7-10(11)12-13(15(16,2)3)18-19-14(12)17/h5-8H,4,9H2,1-3H3
• InChIKey: CXLKGWQQMIMBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00627092
• PubChem SID: 162026461
• PubChem CID: 1729326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.17267
• LogD (pH = 7.4): 5.1727233
• Log P: 5.1727242
• Molar Refractivity: 94.3164 cm^3
• Polarizability: 36.096714 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false