3-Phenylthioindole - ≥95% , CAS No.54491-43-9

CAS: 54491-43-9 Cat. No.: P1023413 Summenformel: C₁₄H₁₁NS Molekulargewicht: 225.310

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Aktionsart

INHIBITOR

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)SC2=CNC3=CC=CC=C32

IUPAC Name

3-phenylsulfanyl-1H-indole

InChIKey

VHEGBLPHXSCODD-UHFFFAOYSA-N

INCHI

1S/C14H11NS/c1-2-6-11(7-3-1)16-14-10-15-13-9-5-4-8-12(13)14/h1-10,15H

Molekulargewicht

225.310

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Indoles Thiophenol ethers Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - Indole - Indole or derivatives - Thiophenol ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 225.310 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 225.061 Da
• Monoisotopic Mass: 225.061 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 225.000
• 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