Ethyl 3-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridylthio]propanoate - ≥90% , CAS No.625377-27-7

CAS: 625377-27-7 Cat. No.: E965262 Molecular Weight: 318.32 PubChem CID: 973704

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCSC1=NC(=CC(=C1C#N)C(F)(F)F)C
• IUPAC Name: ethyl 3-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanylpropanoate
• InChIKey: OKYCGSKDMSTATQ-UHFFFAOYSA-N
• INCHI: 1S/C13H13F3N2O2S/c1-3-20-11(19)4-5-21-12-9(7-17)10(13(14,15)16)6-8(2)18-12/h6H,3-5H2,1-2H3
• Isomeric SMILES: CCOC(=O)CCSC1=NC(=CC(=C1C#N)C(F)(F)F)C
• PubChem CID: 973704
• Molecular Weight: 318.32

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: 3-pyridinecarbonitriles Methylpyridines Alkylarylthioethers Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - 3-pyridinecarbonitrile - Alkylarylthioether - Methylpyridine - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carbonitrile - Sulfenyl compound - Nitrile - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Alkyl halide - 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: 318.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 318.065 Da
• Monoisotopic Mass: 318.065 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 408.000
• 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