2-(1,3,4-Thiadiazol-2-ylsulfanyl)aniline - ≥95% , CAS No.1019121-56-2

CAS: 1019121-56-2 Cat. No.: T958166 Peso molecular: 209.29 Número EC: 993-612-0 PubChem CID: 28401689

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)N)SC2=NN=CS2
• IUPAC Name: 2-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
• InChIKey: CJBSPMNTGXDOHJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3S2/c9-6-3-1-2-4-7(6)13-8-11-10-5-12-8/h1-5H,9H2
• PubChem CID: 28401689
• Peso molecular: 209.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Clase Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Thiadiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Aniline or substituted anilines - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 209.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 209.008 Da
• Monoisotopic Mass: 209.008 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 167.000
• 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