AC1Lgcs5 - ≥95% , CAS No.76510-64-0

CAS: 76510-64-0 Cat. No.: A1062980 Molecular Weight: 282.100 EC Number: 804-667-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)NC(=N1)SC)I
• IUPAC Name: 5-iodo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
• InChIKey: ZJXNKOCFKZYAGQ-UHFFFAOYSA-N
• INCHI: 1S/C6H7IN2OS/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10)
• Molecular Weight: 282.100

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 Halopyrimidines Alkylarylthioethers Hydropyrimidines Aryl iodides Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Halopyrimidine - Pyrimidone - Alkylarylthioether - Aryl halide - Aryl iodide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen 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: 282.100 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 281.932 Da
• Monoisotopic Mass: 281.932 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 259.000
• 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