S-(Thiobenzoyl)thioglycolic acid(TBTGA) - ≥99% , CAS No.942-91-6

CAS: 942-91-6 Cat. No.: S101895 Molecular Weight: 212.29 Beilstein Registry Number: 9(4)1404 EC Number: 213-393-0 PubChem CID: 70336

GRADE & PURITY ≥99%

Synonyms

5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one | EINECS 213-393-0 | Benzoic acid, ester with mercaptoacetic acid | 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid | Benzoic acid, dithio-, carboxymethyl ester | AKOS000321343 | C9

Storage

Room temperature

Shipped In

Normal

Overview

S-(Thiobenzoyl)thioglycolic acid (TBTGA) also known as (thiobenzoylthio)acetic acid is a reagent used for thiobenzoylation. It participates in the transformation of threonine into β-methylcysteine.

Specifications

Synonyms

5-Nitro-2, 4-dihydro-3H-1, 2, 4-triazol-3-one | EINECS 213-393-0 | Benzoic acid, ester with mercaptoacetic acid | 4-[2-(2-amino-4-oxo-1, 7-dihydropyrrolo[2, 3-d]pyrimidin-5-yl)ethyl]benzoic acid | Benzoic acid, dithio-, carboxymethyl ester | AKOS000321343 | C9

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504754520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754520
• Canonical Smiles: C1=CC=C(C=C1)C(=S)SCC(=O)O
• IUPAC Name: 2-(benzenecarbonothioylsulfanyl)acetic acid
• InChIKey: XBEIANFIOZTEDE-UHFFFAOYSA-N
• INCHI: 1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
• Isomeric SMILES: C1=CC=C(C=C1)C(=S)SCC(=O)O
• WGK Germany: 3
• PubChem CID: 70336
• UN Number: 3335
• Molecular Weight: 212.29
• Beilstein: 9(4)1404
• Reaxy-Rn: 975426

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carbodithioic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carbodithioic ester - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Associated Targets(Human)

PAM Tchem Peptidyl-glycine alpha-amidating monooxygenase (90 Activities)

Discover Target: PAM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 125-127°C
• Molecular Weight: 212.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 211.997 Da
• Monoisotopic Mass: 211.997 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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

References

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