≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C(=C4)C(F)(F)F)C#N)SCCC(=O)O |
|---|---|
| IUPAC Name | 3-[6-(1-adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylpropanoic acid |
| InChIKey | ZAAOKHBJDVPMLY-UHFFFAOYSA-N |
| INCHI | 1S/C20H21F3N2O2S/c21-20(22,23)15-6-16(25-18(14(15)10-24)28-2-1-17(26)27)19-7-11-3-12(8-19)5-13(4-11)9-19/h6,11-13H,1-5,7-9H2,(H,26,27) |
| Isomeric SMILES | C1C2CC3CC1CC(C2)(C3)C4=NC(=C(C(=C4)C(F)(F)F)C#N)SCCC(=O)O |
| PubChem CID | 2961896 |
| Molecular Weight | 410.46 |
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 | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | 3-pyridinecarbonitriles Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl thioether - 3-pyridinecarbonitrile - Alkylarylthioether - Pyridine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carbonitrile - Sulfenyl compound - Nitrile - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Alkyl halide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 410.500 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 410.128 Da |
| Monoisotopic Mass | 410.128 Da |
| Topological Polar Surface Area | 99.300 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 633.000 |
| 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 |
![3-{[6-(1-Adamantyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid - ≥90% , CAS No.625377-28-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)