for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC=C2C(=C1)C(=C(S2)C#N)N |
|---|---|
| IUPAC Name | 3-amino-1-benzothiophene-2-carbonitrile |
| InChIKey | UJPNEVVIUIZNTR-UHFFFAOYSA-N |
| INCHI | 1S/C9H6N2S/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,11H2 |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=C(S2)C#N)N |
| Molecular Weight | 174.226 |
| Reaxy-Rn | 1425040 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1425040&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiophenes |
| Subclass | 1-benzothiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzothiophenes |
| Alternative Parents | Benzenoids Aminothiophenes Heteroaromatic compounds Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzothiophene - Benzenoid - Aminothiophene - Heteroaromatic compound - Thiophene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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 |
| Molecular Weight | 174.220 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 174.025 Da |
| Monoisotopic Mass | 174.025 Da |
| Topological Polar Surface Area | 78.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 220.000 |
| 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 |
