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

• ChemBase ID: 242998
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(c(c2c(nc1S)CCCC2)c1occc1)C#N
• Canonical SMILES: N#Cc1c(S)nc2c(c1c1ccco1)CCCC2
• InChI: InChI=1S/C14H12N2OS/c15-8-10-13(12-6-3-7-17-12)9-4-1-2-5-11(9)16-14(10)18/h3,6-7H,1-2,4-5H2,(H,16,18)
• InChIKey: MTTDRMWFWJDYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-(furan-2-yl)-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 4-(2-furyl)-2-mercapto-5,6,7,8-tetrahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD00846132
• PubChem SID: 164298908
• PubChem CID: 746207

CALCULATED PROPERTIES

• Acid pKa: 7.356544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3272
• LogD (pH = 7.4): 3.0273013
• Log P: 3.3329766
• Molar Refractivity: 72.5315 cm^3
• Polarizability: 28.634914 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.939

Product Information

• Purity: 95%