4-(Trifluoromethyl)pyridine-2-thiol - ≥98% , CAS No.121307-79-7

CAS: 121307-79-7 Cat. No.: P728602 Molecular Weight: 179.16 EC Number: 828-241-4 PubChem CID: 15896766

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CNC(=S)C=C1C(F)(F)F
• IUPAC Name: 4-(trifluoromethyl)-1H-pyridine-2-thione
• InChIKey: SFLBZVBGZANGDN-UHFFFAOYSA-N
• INCHI: 1S/C6H4F3NS/c7-6(8,9)4-1-2-10-5(11)3-4/h1-3H,(H,10,11)
• Isomeric SMILES: C1=CNC(=S)C=C1C(F)(F)F
• PubChem CID: 15896766
• Molecular Weight: 179.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyridines
• Alternative Parents: Thiolactams Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Heteroaromatic compound - Thiolactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
• 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: 179.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 179.002 Da
• Monoisotopic Mass: 179.002 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 239.000
• 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