3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile , CAS No.338778-17-9

CAS: 338778-17-9 Cat. No.: C1002389 Peso molecular: 280.8 PubChem CID: 3839337

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NS1)SCC2=CC(=CC=C2)Cl)C#N
• IUPAC Name: 3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
• InChIKey: BDQGOHFFIGOPOZ-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClN2S2/c1-8-11(6-14)12(15-17-8)16-7-9-3-2-4-10(13)5-9/h2-5H,7H2,1H3
• Isómeros SMILES: CC1=C(C(=NS1)SCC2=CC(=CC=C2)Cl)C#N
• PubChem CID: 3839337
• Peso molecular: 280.8

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: Aryl thioethers
• Alternative Parents: Chlorobenzenes Alkylarylthioethers Aryl chlorides Thiazoles Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Chlorobenzene - Alkylarylthioether - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carbonitrile - Nitrile - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 280.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 279.99 Da
• Monoisotopic Mass: 279.99 Da
• Topological Polar Surface Area: 90.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 304.000
• 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