5-Amino-2-(methylsulfanyl)benzonitrile - ≥98% , CAS No.306980-70-1

CAS: 306980-70-1 Cat. No.: A1334511 Peso molecular: 164.23 Número EC: 812-096-9 PubChem CID: 2769184

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CSC1=C(C=C(C=C1)N)C#N
• IUPAC Name: 5-amino-2-methylsulfanylbenzonitrile
• InChIKey: MISXQBNGUWSXCT-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2S/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3
• Isómeros SMILES: CSC1=C(C=C(C=C1)N)C#N
• PubChem CID: 2769184
• Peso molecular: 164.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Sulfenyl compounds Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Aryl thioether - Thiophenol ether - Aniline or substituted anilines - Alkylarylthioether - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 164.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.041 Da
• Monoisotopic Mass: 164.041 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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