Stk273739 , CAS No.62459-06-7

CAS: 62459-06-7 Cat. No.: S1022398 Summenformel: C₈H₁₀N₂OS Molekulargewicht: 182.250

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(=O)NC(=N1)SCC=C
• IUPAC Name: 4-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
• InChIKey: JOFZOGAPEWTUMI-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2OS/c1-3-4-12-8-9-6(2)5-7(11)10-8/h3,5H,1,4H2,2H3,(H,9,10,11)
• Molekulargewicht: 182.250

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Pyrimidones Alkylarylthioethers Hydropyrimidines Vinylogous amides Heteroaromatic compounds Allyl sulfur compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Pyrimidone - Alkylarylthioether - Hydropyrimidine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Allyl sulfur compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 182.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.051 Da
• Monoisotopic Mass: 182.051 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 268.000
• 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