(Pyridin-2-ylthio)methylboronic acid - ≥95% , CAS No.1256346-00-5

CAS: 1256346-00-5 Cat. No.: P1060117 Peso molecular: 169.01 PubChem CID: 53216397

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(CSC1=CC=CC=N1)(O)O
• IUPAC Name: pyridin-2-ylsulfanylmethylboronic acid
• InChIKey: OKUYWXLMCREJLK-UHFFFAOYSA-N
• INCHI: 1S/C6H8BNO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4,9-10H,5H2
• Isómeros SMILES: B(CSC1=CC=CC=N1)(O)O
• PubChem CID: 53216397
• Peso molecular: 169.01

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Pyridines and derivatives Heteroaromatic compounds Boronic acids Sulfenyl compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxygen compounds Monoalkylboranes Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Pyridine - Heteroaromatic compound - Boronic acid derivative - Boronic acid - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Alkylborane - Monoalkylborane - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 169.010 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 169.037 Da
• Monoisotopic Mass: 169.037 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• 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

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