(Acetylthio)acetic Acid - ≥95% , CAS No.1190-93-8

CAS: 1190-93-8 Cat. No.: S131714 Molecular Weight: 134.15 EC Number: 214-725-7 PubChem CID: 14485

GRADE & PURITY ≥95%

Synonyms

2-(Acetylthio)acetic acid, >=90% | Acetic acid, 2-(acetylthio)- | BRN 1753984 | Acetic acid, (acetylthio)- | S-Acetylmercaptoacetic Acid | QSBWDKUBOZHGOU-UHFFFAOYSA-N | AS-59425 | FT-0661385 | 4-03-00-00610 (Beilstein Handbook Reference) | H12044 | SY0130

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-(Acetylthio)acetic acid, >=90% | Acetic acid, 2-(acetylthio)- | BRN 1753984 | Acetic acid, (acetylthio)- | S-Acetylmercaptoacetic Acid | QSBWDKUBOZHGOU-UHFFFAOYSA-N | AS-59425 | FT-0661385 | 4-03-00-00610 (Beilstein Handbook Reference) | H12044 | SY0130

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)SCC(=O)O
• IUPAC Name: 2-acetylsulfanylacetic acid
• InChIKey: QSBWDKUBOZHGOU-UHFFFAOYSA-N
• INCHI: 1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
• Isomeric SMILES: CC(=O)SCC(=O)O
• WGK Germany: 3
• RTECS: AF1665000
• PubChem CID: 14485
• Molecular Weight: 134.15
• Reaxy-Rn: 1753984

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.5
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 160°C/20mmHg
• Molecular Weight: 134.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 134.004 Da
• Monoisotopic Mass: 134.004 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 110.000
• 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