≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated 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 | C1OC2=C(O1)C=C(C=C2)C(=S)N |
|---|---|
| IUPAC Name | 1,3-benzodioxole-5-carbothioamide |
| InChIKey | YHXXBQMLJHUUJU-UHFFFAOYSA-N |
| INCHI | 1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12) |
| Isomeric SMILES | C1OC2=C(O1)C=C(C=C2)C(=S)N |
| PubChem CID | 2776126 |
| Molecular Weight | 181.21 |
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 | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | Benzenoids Thioamides Thiocarboxylic acid amides Oxacyclic compounds Acetals Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Benzenoid - Thioamide - Oxacycle - Thiocarboxylic acid amide - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 G2508020 | Certificate of Analysis | Jul 03, 2025 | T700862 |
| G2508022 | Certificate of Analysis | Jul 03, 2025 | T700862 |
| G2508024 | Certificate of Analysis | Jul 03, 2025 | T700862 |
| G2508026 | Certificate of Analysis | Jul 03, 2025 | T700862 |
| Molecular Weight | 181.210 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 181.02 Da |
| Monoisotopic Mass | 181.02 Da |
| Topological Polar Surface Area | 76.600 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 197.000 |
| 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 |
