≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
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 | CCCCSC1=C2C(=C(S1)C(=O)OCC)CCCC2=O |
|---|---|
| IUPAC Name | ethyl 3-butylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate |
| InChIKey | HCROBYJGELKPTO-UHFFFAOYSA-N |
| INCHI | 1S/C15H20O3S2/c1-3-5-9-19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-4-2/h3-9H2,1-2H3 |
| Isomeric SMILES | CCCCSC1=C2C(=C(S1)C(=O)OCC)CCCC2=O |
| PubChem CID | 2778745 |
| Molecular Weight | 312.45 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiophenes |
| Subclass | Thiophene carboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophene carboxylic acids and derivatives |
| Alternative Parents | Aryl alkyl ketones Alkylarylthioethers Vinylogous thioesters Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl thioether - Thiophene carboxylic acid or derivatives - Aryl alkyl ketone - Aryl ketone - Alkylarylthioether - Vinylogous thioester - Heteroaromatic compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof). |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 312.500 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 312.085 Da |
| Monoisotopic Mass | 312.085 Da |
| Topological Polar Surface Area | 96.900 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 359.000 |
| 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 |
![Ethyl 3-(butylthio)-4-oxo-4，5，6，7-tetrahydrobenzo[c]thiophene-1-carboxylate - ≥97% CAS No(172516-33-5) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/E/7/E701019.jpg)