{2-[(3,4-Dichlorobenzyl)thio]ethyl}amine , CAS No.27955-90-4

CAS: 27955-90-4 Cat. No.: D979044 PubChem CID: 17608829

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CSCCN)Cl)Cl
• IUPAC Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]ethanamine
• InChIKey: WGBDTPPGAOCRGB-UHFFFAOYSA-N
• INCHI: 1S/C9H11Cl2NS/c10-8-2-1-7(5-9(8)11)6-13-4-3-12/h1-2,5H,3-4,6,12H2
• Isomeric SMILES: C1=CC(=C(C=C1CSCCN)Cl)Cl
• PubChem CID: 17608829

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Sulfenyl compounds Dialkylthioethers Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl chloride - Aryl halide - Dialkylthioether - Thioether - Sulfenyl compound - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Primary amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 236.160 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 234.999 Da
• Monoisotopic Mass: 234.999 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 146.000
• 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