4,6-Dimethyl-2-((2-morpholino-2-oxoethyl)thio)nicotinonitrile , CAS No.309741-51-3

CAS: 309741-51-3 Cat. No.: D1006891 Molecular Weight: 291.370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=C1C#N)SCC(=O)N2CCOCC2)C
• IUPAC Name: 4,6-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
• InChIKey: VZMCPEMEGKNUOY-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O2S/c1-10-7-11(2)16-14(12(10)8-15)20-9-13(18)17-3-5-19-6-4-17/h7H,3-6,9H2,1-2H3
• Molecular Weight: 291.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: 3-pyridinecarbonitriles Methylpyridines Alkylarylthioethers Morpholines Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - 3-pyridinecarbonitrile - Methylpyridine - Alkylarylthioether - Morpholine - Oxazinane - Pyridine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Carbonitrile - Nitrile - Sulfenyl compound - Oxacycle - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 291.370 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 291.104 Da
• Monoisotopic Mass: 291.104 Da
• Topological Polar Surface Area: 91.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• 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