(4-{[2-(2-Pyridinyl)ethyl]thio}phenyl)amine - ≥95% , CAS No.136401-56-4

CAS: 136401-56-4 Cat. No.: P1332495 Molecular Weight: 230.33 PubChem CID: 15717149

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)CCSC2=CC=C(C=C2)N
• IUPAC Name: 4-(2-pyridin-2-ylethylsulfanyl)aniline
• InChIKey: KCDXOOIWMOCDAL-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2S/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12/h1-7,9H,8,10,14H2
• Isomeric SMILES: C1=CC=NC(=C1)CCSC2=CC=C(C=C2)N
• PubChem CID: 15717149
• Molecular Weight: 230.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Pyridines and derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Aniline or substituted anilines - Alkylarylthioether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Organic nitrogen compound - 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

Chemical and Physical Properties

• Molecular Weight: 230.330 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 230.088 Da
• Monoisotopic Mass: 230.088 Da
• Topological Polar Surface Area: 64.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 190.000
• 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