| Canonical Smiles | COC1=CC(=CC(=C1)C2=NNC(=S)O2)OC |
|---|---|
| IUPAC Name | 5-(3,5-dimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione |
| InChIKey | RETOHBVQLQTXEU-UHFFFAOYSA-N |
| INCHI | 1S/C10H10N2O3S/c1-13-7-3-6(4-8(5-7)14-2)9-11-12-10(16)15-9/h3-5H,1-2H3,(H,12,16) |
| Isomeric SMILES | COC1=CC(=CC(=C1)C2=NNC(=S)O2)OC |
| PubChem CID | 2117529 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | Phenoxy compounds Anisoles Alkyl aryl ethers Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
| External Descriptors | Not available |
| Molecular Weight | 238.270 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 238.041 Da |
| Monoisotopic Mass | 238.041 Da |
| Topological Polar Surface Area | 84.200 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 296.000 |
| 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 |
