1-(5-Chlorobenzo[b]thiophen-3-yl)ethanone , CAS No.16296-90-5

CAS: 16296-90-5 Cat. No.: C1036529 Molecular Weight: 210.680

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CSC2=C1C=C(C=C2)Cl
• IUPAC Name: 1-(5-chloro-1-benzothiophen-3-yl)ethanone
• InChIKey: XDMSMJRHOBFWDD-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3
• Molecular Weight: 210.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Aryl alkyl ketones Benzenoids Aryl chlorides Thiophenes Heteroaromatic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Aryl alkyl ketone - Aryl ketone - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Thiophene - Ketone - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 210.680 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 209.991 Da
• Monoisotopic Mass: 209.991 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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