| Canonical Smiles | CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)C |
|---|---|
| IUPAC Name | 3-(3,4-dimethylanilino)-1-thiophen-2-ylpropan-1-one |
| InChIKey | IPSGMVQTYVHYFL-UHFFFAOYSA-N |
| INCHI | 1S/C15H17NOS/c1-11-5-6-13(10-12(11)2)16-8-7-14(17)15-4-3-9-18-15/h3-6,9-10,16H,7-8H2,1-2H3 |
| Isomeric SMILES | CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)C |
| PubChem CID | 855037 |
| Molecular Weight | 259.37 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Xylenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | o-Xylenes |
| Alternative Parents | Phenylalkylamines Aryl alkyl ketones Aniline and substituted anilines Secondary alkylarylamines Beta-amino ketones Thiophenes Heteroaromatic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | O-xylene - Phenylalkylamine - Aniline or substituted anilines - Aryl alkyl ketone - Aryl ketone - Secondary aliphatic/aromatic amine - Beta-aminoketone - Thiophene - Heteroaromatic compound - Ketone - Secondary amine - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. |
| External Descriptors | Not available |
| Molecular Weight | 259.399 g/mol |
|---|---|
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 259.103 Da |
| Monoisotopic Mass | 259.103 Da |
| Topological Polar Surface Area | 57.300 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 282.000 |
| 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 |
