Thioctate trometamol - ≥98% , CAS No.14358-90-8

CAS: 14358-90-8 Cat. No.: T1018522 EC Number: 238-329-9 PubChem CID: 3084194

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CSSC1CCCCC(=O)O.C(C(CO)(CO)N)O
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;5-(dithiolan-3-yl)pentanoic acid
• InChIKey: CCTREOMTIFSZAU-UHFFFAOYSA-N
• INCHI: 1S/C8H14O2S2.C4H11NO3/c9-8(10)4-2-1-3-7-5-6-11-12-7;5-4(1-6,2-7)3-8/h7H,1-6H2,(H,9,10);6-8H,1-3,5H2
• Isomeric SMILES: C1CSSC1CCCCC(=O)O.C(C(CO)(CO)N)O
• Alternate CAS: 14358-90-8
• PubChem CID: 3084194

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dithiolanes
      • Subclass Lipoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 1,2-aminoalcohols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Lipoic_acid_derivative - Medium-chain fatty acid - Heterocyclic fatty acid - Thia fatty acid - Fatty acyl - Fatty acid - 1,2-dithiolane - 1,2-aminoalcohol - Organic disulfide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Alcohol - Organic nitrogen compound - Carbonyl group - Amine - Organooxygen compound - Primary alcohol - Primary amine - Aliphatic heteromonocyclic compound
• Description: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 327.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 327.117 Da
• Monoisotopic Mass: 327.117 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• 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: 2

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