≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | CC(=O)SCC#N |
|---|---|
| IUPAC Name | S-(cyanomethyl) ethanethioate |
| InChIKey | XMDLKUYYOPPWRL-UHFFFAOYSA-N |
| INCHI | 1S/C4H5NOS/c1-4(6)7-3-2-5/h3H2,1H3 |
| Isomeric SMILES | CC(=O)SCC#N |
| PubChem CID | 2777649 |
| Molecular Weight | 115.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Thiocarboxylic acids and derivatives |
| Subclass | Thioesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thioesters |
| Alternative Parents | Carbothioic S-esters Sulfenyl compounds Nitriles Carboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thiocarboxylic acid ester - Carbothioic s-ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Sulfenyl compound - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). |
| External Descriptors | Not available |
| Molecular Weight | 115.160 g/mol |
|---|---|
| XLogP3 | 0.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 115.009 Da |
| Monoisotopic Mass | 115.009 Da |
| Topological Polar Surface Area | 66.200 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 112.000 |
| 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 |
