2-sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 99209
• Molecular Formular: C11H9F3N2S
• Molecular Mass: 258.2627696
• Monoisotopic Mass: 258.04385396
• SMILES: n1c(c(c(c2c1CCCC2)C(F)(F)F)C#N)S
• Canonical SMILES: N#Cc1c(S)nc2c(c1C(F)(F)F)CCCC2
• InChI: InChI=1S/C11H9F3N2S/c12-11(13,14)9-6-3-1-2-4-8(6)16-10(17)7(9)5-15/h1-4H2,(H,16,17)
• InChIKey: VRDUDTDTFZCTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-sulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 3-Cyano-5,6,7,8-tetrahydro-2-thio-4-(trifluoromethyl)quinoline; 5,6,7,8-Tetrahydro-2-thio-4-(trifluoromethyl)quinoline-3-carbonitrile

Database IDs

• CAS Number: 306935-92-2
• MDL Number: MFCD02180672
• PubChem SID: 162085499
• PubChem CID: 2776539

CALCULATED PROPERTIES

• Acid pKa: 6.671021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4761019
• LogD (pH = 7.4): 2.7795188
• Log P: 3.5033529
• Molar Refractivity: 60.9781 cm^3
• Polarizability: 21.974525 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220°C

Safety Information

• Storage Warning: Irritant