for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
| Sonrisas canónicas | C1CSSC1CCCCC(=O)O |
|---|---|
| IUPAC Name | 5,5-dideuterio-5-(3,4,4-trideuteriodithiolan-3-yl)pentanoic acid |
| InChIKey | AGBQKNBQESQNJD-KEDGJJNOSA-N |
| INCHI | 1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/i3D2,5D2,7D |
| Isómeros SMILES | [2H]C1(CSSC1([2H])C([2H])([2H])CCCC(=O)O)[2H] |
| Peso molecular | 211.36 |
| Reaxy-Rn | 81853 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=81853&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Dithiolanes |
| Subclass | Lipoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lipoic acids and derivatives |
| Alternative Parents | Medium-chain fatty acids Thia fatty acids Heterocyclic fatty acids 1,2-dithiolanes Organic disulfides Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Lipoic_acid_derivative - Medium-chain fatty acid - Heterocyclic fatty acid - Thia fatty acid - Fatty acyl - Fatty acid - 1,2-dithiolane - Organic disulfide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as lipoic acids and derivatives. These are compounds containing a lipoic acid moiety (or a derivative thereof), which consists of a pentanoic acid (or derivative) attached to the C3 carbon atom of a 1,2-dithiolane ring. |
| External Descriptors | Not available |
| Solubilidad | Soluble in Chloroform, Dimethyl Sulfoxide and Methanol |
|---|---|
| Punto de fusión (°C) | 52-53° C |
| Peso molecular | 211.400 g/mol |
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 211.075 Da |
| Monoisotopic Mass | 211.075 Da |
| Topological Polar Surface Area | 87.900 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 150.000 |
| Isotope Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
