N-Allyl-2-((2-cyanophenyl)sulfanyl)benzenecarboxamide - ≥90% , CAS No.477885-83-9

CAS: 477885-83-9 Cat. No.: N949313 Molecular Weight: 294.38 PubChem CID: 4538784

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C=CCNC(=O)C1=CC=CC=C1SC2=CC=CC=C2C#N
• IUPAC Name: 2-(2-cyanophenyl)sulfanyl-N-prop-2-enylbenzamide
• InChIKey: HFYOOWXAMPOTOZ-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2OS/c1-2-11-19-17(20)14-8-4-6-10-16(14)21-15-9-5-3-7-13(15)12-18/h2-10H,1,11H2,(H,19,20)
• Isomeric SMILES: C=CCNC(=O)C1=CC=CC=C1SC2=CC=CC=C2C#N
• PubChem CID: 4538784
• Molecular Weight: 294.38

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: Diarylthioethers
• Alternative Parents: O-sulfanylbenzoic acids and derivatives Benzamides Thiophenol ethers Benzoyl derivatives Benzonitriles Vinylogous thioesters Secondary carboxylic acid amides Sulfenyl compounds Nitriles Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - O-sulfanylbenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Thiophenol ether - Monocyclic benzene moiety - Vinylogous thioester - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Sulfenyl compound - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 294.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 294.083 Da
• Monoisotopic Mass: 294.083 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 414.000
• 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