1-{4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzyl}piperidine - ≥90% , CAS No.477869-44-6

CAS: 477869-44-6 Cat. No.: M973861 Peso molecular: 342.46 PubChem CID: 1491025

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)CN3CCCCC3)[N+](=O)[O-]
• IUPAC Name: 1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine
• InChIKey: DMCGEDUQPQSKBS-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O2S/c1-15-5-8-17(9-6-15)24-19-10-7-16(13-18(19)21(22)23)14-20-11-3-2-4-12-20/h5-10,13H,2-4,11-12,14H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)CN3CCCCC3)[N+](=O)[O-]
• PubChem CID: 1491025
• Peso molecular: 342.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Diarylthioethers Nitrobenzenes Thiophenol ethers Benzylamines Phenylmethylamines Nitroaromatic compounds Toluenes Aralkylamines Trialkylamines Sulfenyl compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Diarylthioether - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Thiophenol ether - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organonitrogen compound - Amine - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 342.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 342.14 Da
• Monoisotopic Mass: 342.14 Da
• Topological Polar Surface Area: 74.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 401.000
• 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