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

• ChemBase ID: 253308
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: c1(c(nc2c(c1)C(=O)CCC2)S)C#N
• Canonical SMILES: N#Cc1cc2C(=O)CCCc2nc1S
• InChI: InChI=1S/C10H8N2OS/c11-5-6-4-7-8(12-10(6)14)2-1-3-9(7)13/h4H,1-3H2,(H,12,14)
• InChIKey: VQSFARIYUUEKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 5-oxo-2-sulfanyl-7,8-dihydro-6H-quinoline-3-carbonitrile
• Synonyms: 2-mercapto-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD01541462
• PubChem SID: 164309218
• PubChem CID: 1849967

CALCULATED PROPERTIES

• Acid pKa: 6.8873415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4643499
• LogD (pH = 7.4): 0.9021466
• Log P: 1.481129
• Molar Refractivity: 55.7909 cm^3
• Polarizability: 21.021206 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.54

Product Information

• Purity: 95%