(2-{[2-(4-Methylphenyl)-1H-indol-3-yl]thio}ethyl)amine - ≥98% , CAS No.865546-52-7

CAS: 865546-52-7 Cat. No.: M1028930 Peso molecular: 282.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCCN
• IUPAC Name: 2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethanamine
• InChIKey: NIHAVSQKGMJQLB-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2S/c1-12-6-8-13(9-7-12)16-17(20-11-10-18)14-4-2-3-5-15(14)19-16/h2-9,19H,10-11,18H2,1H3
• Peso molecular: 282.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles Toluenes Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - Aryl thioether - Alkylarylthioether - Toluene - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Thioether - Sulfenyl compound - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl 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: 282.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 282.119 Da
• Monoisotopic Mass: 282.119 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 301.000
• 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