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2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile - ≥98%, high purity , CAS No.23799-60-2
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiophenes
Subclass
1-benzothiophenes
Intermediate Tree Nodes
Not available
Direct Parent
1-benzothiophenes
Alternative Parents
Benzenoids Aryl chlorides Thiophenes Heteroaromatic compounds Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1-benzothiophene - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Thiophene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen 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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile
INCHI
InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
InChIKey
JTPXNKOVUOJIKL-UHFFFAOYSA-N
Smiles
C1=CC2=C(C=C1Cl)C(=CS2)CC#N
Isomeric SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CC#N
PubChem CID
2779861
Molecular Weight
207.68
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
207.680 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
206.991 Da
Monoisotopic Mass
206.991 Da
Topological Polar Surface Area
52.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
234.000
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
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