6-Chloro-2-(methylthio)pyrimidin-4(1H)-one - ≥95% , CAS No.6632-63-9

CAS: 6632-63-9 Cat. No.: C1368235 Molecular Weight: 176.62 EC Number: 113-829-9 PubChem CID: 135503209

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=NC(=CC(=O)N1)Cl
• IUPAC Name: 4-chloro-2-methylsulfanyl-1H-pyrimidin-6-one
• InChIKey: YZLZVOIALLRHEJ-UHFFFAOYSA-N
• INCHI: 1S/C5H5ClN2OS/c1-10-5-7-3(6)2-4(9)8-5/h2H,1H3,(H,7,8,9)
• Isomeric SMILES: CSC1=NC(=CC(=O)N1)Cl
• PubChem CID: 135503209
• Molecular Weight: 176.62

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: Alkylarylthioethers Halopyrimidines Pyrimidones Aryl chlorides Hydropyrimidines Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Halopyrimidine - Alkylarylthioether - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: 176.620 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.981 Da
• Monoisotopic Mass: 175.981 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 224.000
• 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