1-(3-Chloro-2-thienyl)-3-(dimethylamino)-2-propen-1-one , CAS No.166196-77-6

CAS: 166196-77-6 Cat. No.: C969496 Molecular Weight: 215.7 PubChem CID: 1487260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=C(C=CS1)Cl
• IUPAC Name: (E)-1-(3-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
• InChIKey: JDJRLADAALOSDU-HWKANZROSA-N
• INCHI: 1S/C9H10ClNOS/c1-11(2)5-3-8(12)9-7(10)4-6-13-9/h3-6H,1-2H3/b5-3+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=C(C=CS1)Cl
• PubChem CID: 1487260
• Molecular Weight: 215.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Aryl chlorides Vinylogous halides Vinylogous amides Thiophenes Heteroaromatic compounds Enones Acryloyl compounds Trialkylamines Enamines Allylamines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Aryl chloride - Aryl halide - Acryloyl-group - Enone - Thiophene - Alpha,beta-unsaturated ketone - Vinylogous halide - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Enamine - Organoheterocyclic compound - Allylamine - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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: 215.700 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 215.017 Da
• Monoisotopic Mass: 215.017 Da
• Topological Polar Surface Area: 48.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1