5-chloro-2-((1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl)aniline , CAS No.1019390-35-2

CAS: 1019390-35-2 Cat. No.: C1252575 Peso molecular: 241.7 Número EC: 833-697-2 PubChem CID: 28401532

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NN=N1)SC2=C(C=C(C=C2)Cl)N
• IUPAC Name: 5-chloro-2-(1-methyltetrazol-5-yl)sulfanylaniline
• InChIKey: MIYSDESIDYVDQL-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClN5S/c1-14-8(11-12-13-14)15-7-3-2-5(9)4-6(7)10/h2-4H,10H2,1H3
• Isómeros SMILES: CN1C(=NN=N1)SC2=C(C=C(C=C2)Cl)N
• PubChem CID: 28401532
• Peso molecular: 241.7

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 Chlorobenzenes Aryl chlorides Tetrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Thiophenol ether - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tetrazole - Azole - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - 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: 241.700 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 241.019 Da
• Monoisotopic Mass: 241.019 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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