Calcium thioglycolate - ≥99% , CAS No.814-71-1

CAS: 814-71-1 Cat. No.: C770119 Molecular Weight: 222.3 EC Number: 212-402-5 PubChem CID: 13141

GRADE & PURITY ≥99%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥99%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]
• IUPAC Name: calcium;2-sulfanylacetate
• InChIKey: CNYFJCCVJNARLE-UHFFFAOYSA-L
• INCHI: 1S/2C2H4O2S.Ca/c2*3-2(4)1-5;/h2*5H,1H2,(H,3,4);/q;;+2/p-2
• Isomeric SMILES: C(C(=O)[O-])S.C(C(=O)[O-])S.[Ca+2]
• PubChem CID: 13141
• Molecular Weight: 222.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: alpha-Mercaptocarboxylic acids
• Alternative Parents: Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 2-mercaptocarboxylic acid - Carboxylic acid salt - Organic calcium salt - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.
• 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: 222.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 221.933 Da
• Monoisotopic Mass: 221.933 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 37.400
• 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: 3

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