2-(Allylthio)aniline - ≥95%, stabilized with TBC , CAS No.77053-20-4

CAS: 77053-20-4 Cat. No.: A1038980 Molecular Weight: 165.260

GRADE & PURITY ≥95%, stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥95%, stabilized with TBC

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CCSC1=CC=CC=C1N
• IUPAC Name: 2-prop-2-enylsulfanylaniline
• InChIKey: HDIIJUUMINQFTP-UHFFFAOYSA-N
• INCHI: 1S/C9H11NS/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7,10H2
• Molecular Weight: 165.260

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 Allyl sulfur compounds Sulfenyl compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Aniline or substituted anilines - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Allyl sulfur compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic 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: 165.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 165.061 Da
• Monoisotopic Mass: 165.061 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 125.000
• 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