| Canonical Smiles | C1=CC(=C(C=C1Cl)C(=O)C2=CSC=C2)Cl |
|---|---|
| IUPAC Name | (2,5-dichlorophenyl)-thiophen-3-ylmethanone |
| InChIKey | XPDCRXCCIJETNR-UHFFFAOYSA-N |
| INCHI | 1S/C11H6Cl2OS/c12-8-1-2-10(13)9(5-8)11(14)7-3-4-15-6-7/h1-6H |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)C(=O)C2=CSC=C2)Cl |
| PubChem CID | 24723416 |
| Molecular Weight | 257.13 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Aryl-phenylketones |
| Alternative Parents | 3-aroylthiophenes Thiophene carboxylic acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl-phenylketone - 3-aroylthiophene - Benzoyl - 1,4-dichlorobenzene - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Thiophene - Heteroaromatic compound - Vinylogous halide - Organoheterocyclic compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 257.100 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 255.952 Da |
| Monoisotopic Mass | 255.952 Da |
| Topological Polar Surface Area | 45.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 247.000 |
| 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 |
