3-(1-Benzothiophen-2-yl)-3-oxopropanenitrile - ≥95% , CAS No.1249556-86-2

CAS: 1249556-86-2 Cat. No.: B1294183 Molecular Weight: 201.25 EC Number: 863-730-6

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(S2)C(=O)CC#N
• IUPAC Name: 3-(1-benzothiophen-2-yl)-3-oxopropanenitrile
• InChIKey: JBFQOOFQRGZKRF-UHFFFAOYSA-N
• INCHI: 1S/C11H7NOS/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
• Molecular Weight: 201.25

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 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Aryl ketone - Aryl alkyl ketone - Benzenoid - Heteroaromatic compound - Thiophene - Ketone - Carbonitrile - Nitrile - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - 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: 201.250 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.025 Da
• Monoisotopic Mass: 201.025 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 280.000
• 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