2-{[(2,2-dichlorocyclopropyl)methyl]sulfanyl}-5-methoxy-1H-benzimidazole , CAS No.500276-77-7

CAS: 500276-77-7 Cat. No.: D1254776 Peso molecular: 303.2

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=CC2=C(C=C1)N=C(N2)SCC3CC3(Cl)Cl
• IUPAC Name: 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
• InChIKey: VOZFRWCWOKHDPQ-UHFFFAOYSA-N
• INCHI: 1S/C12H12Cl2N2OS/c1-17-8-2-3-9-10(4-8)16-11(15-9)18-6-7-5-12(7,13)14/h2-4,7H,5-6H2,1H3,(H,15,16)
• Peso molecular: 303.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Anisoles Alkylarylthioethers Alkyl aryl ethers Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Anisole - Alkyl aryl ether - Alkylarylthioether - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Ether - Azacycle - Thioether - Sulfenyl compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 303.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 302.005 Da
• Monoisotopic Mass: 302.005 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1