1,3,4-Thiadiazole, 2-(methylsulfonyl)-5-(trifluoromethyl)- - ≥95% , CAS No.27603-25-4

CAS: 27603-25-4 Cat. No.: T1368755 Molecular Weight: 232.2 EC Number: 809-978-0 PubChem CID: 5062481

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=NN=C(S1)C(F)(F)F
• IUPAC Name: 2-methylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
• InChIKey: SQLPTSMJAQPVKR-UHFFFAOYSA-N
• INCHI: 1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3
• Isomeric SMILES: CS(=O)(=O)C1=NN=C(S1)C(F)(F)F
• PubChem CID: 5062481
• Molecular Weight: 232.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiadiazoles
• Alternative Parents: Sulfones Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfone - Sulfonyl - Thiadiazole - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiadiazoles. These are cyclic organic compounds containing a thiadiazole ring, which is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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: 232.200 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 231.959 Da
• Monoisotopic Mass: 231.959 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 283.000
• 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