| Canonical Smiles | CC(C1=CSC2=CC=CC=C21)N |
|---|---|
| IUPAC Name | 1-(1-benzothiophen-3-yl)ethanamine |
| InChIKey | QHQWHUVCNWLPGV-UHFFFAOYSA-N |
| INCHI | 1S/C10H11NS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-7H,11H2,1H3 |
| Isomeric SMILES | CC(C1=CSC2=CC=CC=C21)N |
| PubChem CID | 14152978 |
| Molecular Weight | 177.27 |
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 | Aralkylamines Benzenoids Thiophenes Heteroaromatic compounds Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzothiophene - Aralkylamine - Benzenoid - Heteroaromatic compound - Thiophene - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - 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 | 177.270 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 177.061 Da |
| Monoisotopic Mass | 177.061 Da |
| Topological Polar Surface Area | 54.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 160.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
