6-chloro-3-methyl-2-(methylthio)pyrimidin-4(3H)-one , CAS No.89466-43-3

CAS: 89466-43-3 Cat. No.: C1360530 Peso molecular: 190.65 Número EC: 148-475-4 PubChem CID: 337503

Storage

Room temperature

Shipped In

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Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C(=O)C=C(N=C1SC)Cl
• IUPAC Name: 6-chloro-3-methyl-2-methylsulfanylpyrimidin-4-one
• InChIKey: XRWGAJTXSJEBGR-UHFFFAOYSA-N
• INCHI: 1S/C6H7ClN2OS/c1-9-5(10)3-4(7)8-6(9)11-2/h3H,1-2H3
• Isómeros SMILES: CN1C(=O)C=C(N=C1SC)Cl
• PubChem CID: 337503
• Peso molecular: 190.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyrimidones Halopyrimidines Alkylarylthioethers Hydropyrimidines Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Halopyrimidine - Pyrimidone - Alkylarylthioether - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous halide - Lactam - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 190.650 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 189.997 Da
• Monoisotopic Mass: 189.997 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 249.000
• 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