2-((2,4-Dichlorobenzyl)sulfanyl)-6-methyl-4-pyrimidinol , CAS No.91961-86-3

CAS: 91961-86-3 Cat. No.: D1059053 Molecular Weight: 301.19 PubChem CID: 135406358

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)NC(=N1)SCC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
• InChIKey: KRJUHUSHCGJTSC-UHFFFAOYSA-N
• INCHI: 1S/C12H10Cl2N2OS/c1-7-4-11(17)16-12(15-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
• Isomeric SMILES: CC1=CC(=O)NC(=N1)SCC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 135406358
• Molecular Weight: 301.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Pyrimidones Alkylarylthioethers Hydropyrimidines Aryl chlorides Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - 1,3-dichlorobenzene - Pyrimidone - Alkylarylthioether - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Thioether - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 301.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 299.989 Da
• Monoisotopic Mass: 299.989 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 398.000
• 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