2-(Ethylthio)-5-nitropyridine - ≥98% , CAS No.107756-05-8

CAS: 107756-05-8 Cat. No.: N725061 Formule: C₇H₈N₂O₂S Poids moléculaire: 184.22 PubChem CID: 10797571

GRADE & PURITY ≥98%

Synonyms

2-Ethylmercapto-5-nitro-pyridine

Storage

Room temperature

Specifications

Synonymes

2-Ethylmercapto-5-nitro-pyridine

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528756039

Sourires canoniques

CCSC1=NC=C(C=C1)[N+](=O)[O-]

IUPAC Name

2-ethylsulfanyl-5-nitropyridine

InChIKey

MOPUTNNENYPAMV-UHFFFAOYSA-N

INCHI

1S/C7H8N2O2S/c1-2-12-7-4-3-6(5-8-7)9(10)11/h3-5H,2H2,1H3

Isomères SMILES

CCSC1=NC=C(C=C1)[N+](=O)[O-]

PubChem CID

10797571

Poids moléculaire

184.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Nitroaromatic compounds Alkylarylthioethers Pyridines and derivatives Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Nitroaromatic compound - Alkylarylthioether - Pyridine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 184.220 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 184.031 Da
• Monoisotopic Mass: 184.031 Da
• Topological Polar Surface Area: 84.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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