4-ethyl-7,7-dimethyl-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 118883
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: c1(c(c2c(nc1S)CC(CC2=O)(C)C)CC)C#N
• Canonical SMILES: CCc1c2C(=O)CC(Cc2nc(c1C#N)S)(C)C
• InChI: InChI=1S/C14H16N2OS/c1-4-8-9(7-15)13(18)16-10-5-14(2,3)6-11(17)12(8)10/h4-6H2,1-3H3,(H,16,18)
• InChIKey: XDNJIYOTWTYIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7,7-dimethyl-5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-ethyl-7,7-dimethyl-5-oxo-2-sulfanyl-6,8-dihydroquinoline-3-carbonitrile
• Synonyms: 4-ethyl-2-mercapto-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD00435842
• PubChem SID: 162098534
• PubChem CID: 44669113

CALCULATED PROPERTIES

• Acid pKa: 7.307369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0197234
• LogD (pH = 7.4): 2.696067
• Log P: 3.0261853
• Molar Refractivity: 74.4568 cm^3
• Polarizability: 28.30158 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.876

Product Information

• Purity: 95+%