Stk071589 - ≥90% , CAS No.32189-00-7

CAS: 32189-00-7 Cat. No.: S1361825 Fórmula: C₁₀H₉N₃OS Peso molecular: 219.27 PubChem CID: 569519

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥90%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥90%

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C(C=C1)C(=O)CSC2=NC=NN2
• IUPAC Name: 1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
• InChIKey: UJVOAHVGRTVDDA-UHFFFAOYSA-N
• INCHI: 1S/C10H9N3OS/c14-9(8-4-2-1-3-5-8)6-15-10-11-7-12-13-10/h1-5,7H,6H2,(H,11,12,13)
• SMILES isoméricas: C1=CC=C(C=C1)C(=O)CSC2=NC=NN2
• PubChem CID: 569519
• Peso molecular: 219.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Alkylarylthioethers Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl thioether - Benzoyl - Aryl alkyl ketone - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Thioether - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propriedades químicas e físicas

• Peso molecular: 219.270 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 219.047 Da
• Monoisotopic Mass: 219.047 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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

Perguntas frequentes

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥90% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 32189-00-7, the molecular formula is C10H9N3OS, and the molecular weight is 219.27 g/mol. InChIKey UJVOAHVGRTVDDA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.