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5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole-2-thiol , CAS No.10551-16-3
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Storage
Room temperature
Shipped In
Normal
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Shipped In
Normal
Names and Identifiers
| Canonical Smiles | C1=CNC(=C1)C2=NNC(=S)O2 |
|---|---|
| IUPAC Name | 5-(1H-pyrrol-2-yl)-3H-1,3,4-oxadiazole-2-thione |
| InChIKey | LPUDVYUQYFEDPY-UHFFFAOYSA-N |
| INCHI | 1S/C6H5N3OS/c11-6-9-8-5(10-6)4-2-1-3-7-4/h1-3,7H,(H,9,11) |
| Isomeric SMILES | C1=CNC(=C1)C2=NNC(=S)O2 |
| PubChem CID | 135453285 |
| Molecular Weight | 167.18 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- Class Pyrroles
- Subclass Substituted pyrroles
- Class Pyrroles
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Substituted pyrroles |
| Alternative Parents | Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Substituted pyrrole - Heteroaromatic compound - Oxadiazole - Azole - 1,3,4-oxadiazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 167.190 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 167.015 Da |
| Monoisotopic Mass | 167.015 Da |
| Topological Polar Surface Area | 81.500 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 216.000 |
| 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 |
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