2-(Ethylthio)Nicotinoyl Chloride - ≥95% , CAS No.123116-01-8

CAS: 123116-01-8 Cat. No.: E1066156 Formula: C₈H₈NOSCl Molecular Weight: 201.67 EC Number: 679-135-8 PubChem CID: 2774534

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCSC1=C(C=CC=N1)C(=O)Cl
• IUPAC Name: 2-ethylsulfanylpyridine-3-carbonyl chloride
• InChIKey: HVBVEALTDTVCAO-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNOS/c1-2-12-8-6(7(9)11)4-3-5-10-8/h3-5H,2H2,1H3
• Isomeric SMILES: CCSC1=C(C=CC=N1)C(=O)Cl
• PubChem CID: 2774534
• Molecular Weight: 201.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: Alkylarylthioethers Vinylogous thioesters Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Aryl thioether - Alkylarylthioether - Vinylogous thioester - Heteroaromatic compound - Acyl chloride - Acyl halide - Thioether - Sulfenyl compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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: 201.670 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.002 Da
• Monoisotopic Mass: 201.002 Da
• Topological Polar Surface Area: 55.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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