2-[(4-Methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile , CAS No.444080-24-4

CAS: 444080-24-4 Cat. No.: M1251611 Peso molecular: 284.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC(=C1C#N)SCC2=CC=C(C=C2)OC)C
• IUPAC Name: 2-[(4-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
• InChIKey: UKTLVJYAGUZXOL-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2OS/c1-11-8-12(2)18-16(15(11)9-17)20-10-13-4-6-14(19-3)7-5-13/h4-8H,10H2,1-3H3
• Peso molecular: 284.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes 3-pyridinecarbonitriles Methylpyridines Alkylarylthioethers Alkyl aryl ethers Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Aryl thioether - Anisole - Methoxybenzene - 3-pyridinecarbonitrile - Alkyl aryl ether - Methylpyridine - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Ether - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 284.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 284.098 Da
• Monoisotopic Mass: 284.098 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 346.000
• 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