2-[(2-chloro-6-fluorobenzyl)sulfanyl]-6-methyl-4(3H)-pyrimidinone , CAS No.494202-79-8

CAS: 494202-79-8 Cat. No.: C1268817 Molecular Weight: 284.74 PubChem CID: 135473086

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)NC(=N1)SCC2=C(C=CC=C2Cl)F
• IUPAC Name: 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
• InChIKey: QXKRQKZZOFAXCL-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClFN2OS/c1-7-5-11(17)16-12(15-7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
• PubChem CID: 135473086
• Molecular Weight: 284.74

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: Pyrimidones Alkylarylthioethers Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Chlorobenzene - Fluorobenzene - Halobenzene - Pyrimidone - Alkylarylthioether - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 284.740 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 284.019 Da
• Monoisotopic Mass: 284.019 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 400.000
• 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