2-Sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile - ≥98% , CAS No.1184873-39-9

CAS: 1184873-39-9 Cat. No.: S972573 Molecular Weight: 204.17 PubChem CID: 63896997

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C(=S)NC(=C1)C(F)(F)F)C#N
• IUPAC Name: 2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• InChIKey: LYUHYNMEAAVQKK-UHFFFAOYSA-N
• INCHI: 1S/C7H3F3N2S/c8-7(9,10)5-2-1-4(3-11)6(13)12-5/h1-2H,(H,12,13)
• Isomeric SMILES: C1=C(C(=S)NC(=C1)C(F)(F)F)C#N
• PubChem CID: 63896997
• Molecular Weight: 204.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dihydropyridines Thiolactams Heteroaromatic compounds Nitriles Azacyclic compounds Organosulfur compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Dihydropyridine - Hydropyridine - Thiolactam - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Cyanide - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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: 204.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 203.997 Da
• Monoisotopic Mass: 203.997 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 356.000
• 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