5-(4-Chlorophenyl)-2-[(4-nitrobenzyl)sulfanyl]pyrimidine , CAS No.344281-88-5

CAS: 344281-88-5 Cat. No.: C1233886 Peso molecular: 357.82 PubChem CID: 1483982

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CSC2=NC=C(C=N2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]
• IUPAC Name: 5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
• InChIKey: OVEMKTZMAYHPLH-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClN3O2S/c18-15-5-3-13(4-6-15)14-9-19-17(20-10-14)24-11-12-1-7-16(8-2-12)21(22)23/h1-10H,11H2
• Isómeros SMILES: C1=CC(=CC=C1CSC2=NC=C(C=N2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]
• PubChem CID: 1483982
• Peso molecular: 357.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Chlorobenzenes Alkylarylthioethers Pyrimidines and pyrimidine derivatives Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Aryl thioether - Nitroaromatic compound - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 357.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 357.034 Da
• Monoisotopic Mass: 357.034 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 399.000
• 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