3-[(Cyanomethyl)sulfanyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile , CAS No.439107-38-7

CAS: 439107-38-7 Cat. No.: C936672 Peso molecular: 319.43 PubChem CID: 3322420

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)C2=NC(=C(C3=C2CCCC3)C#N)SCC#N
• IUPAC Name: 3-(cyanomethylsulfanyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
• InChIKey: YKTXTOSSTZDQBV-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3S/c1-13-5-4-6-14(11-13)18-16-8-3-2-7-15(16)17(12-21)19(22-18)23-10-9-20/h4-6,11H,2-3,7-8,10H2,1H3
• Isómeros SMILES: CC1=CC(=CC=C1)C2=NC(=C(C3=C2CCCC3)C#N)SCC#N
• PubChem CID: 3322420
• Peso molecular: 319.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Toluenes Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Aryl thioether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Azacycle - Organosulfur compound - Cyanide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 319.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 319.114 Da
• Monoisotopic Mass: 319.114 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 501.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1