AC1NR783 - ≥95% , CAS No.61044-94-8

CAS: 61044-94-8 Cat. No.: A1337249 Numéro CE: 119-564-5 PubChem CID: 5235666

QUALITÉ & PURETÉ ≥95%

Storage

Room temperature

Shipped In

Normal

Spécifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CSC1=NC=C(C(=O)N1)Cl

IUPAC Name

5-chloro-2-methylsulfanyl-1H-pyrimidin-6-one

InChIKey

UXTNYZWGVQQIEW-UHFFFAOYSA-N

INCHI

1S/C5H5ClN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)

Isomères SMILES

CSC1=NC=C(C(=O)N1)Cl

CAS alternatif

61044-94-8

PubChem CID

5235666

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyrimidones Halopyrimidines Alkylarylthioethers Hydropyrimidines Aryl chlorides 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 - Lactam - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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

Propriétés chimiques et physiques

• Poids moléculaire: 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