3-Acetylthiazolidine-2-thione - ≥98% , CAS No.76397-53-0

CAS: 76397-53-0 Cat. No.: A151215 Molecular Weight: 161.24

GRADE & PURITY ≥98%

Synonyms

1-(2-Thioxo-1,3-thiazolidin-3-yl)ethanone | 3-Acetylthiazolidine-2-thion | AKOS003382226 | 1-(2-Sulfanylidene-1,3-thiazolidin-3-yl)ethan-1-one | SCHEMBL823726 | 3-Acetylthiazolidine-2-thione | 2-Thiazolidinethione, 3-acetyl- (9CI) | 1-(2-sulfanylidene-1,3

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(2-Thioxo-1, 3-thiazolidin-3-yl)ethanone | 3-Acetylthiazolidine-2-thion | AKOS003382226 | 1-(2-Sulfanylidene-1, 3-thiazolidin-3-yl)ethan-1-one | SCHEMBL823726 | 3-Acetylthiazolidine-2-thione | 2-Thiazolidinethione, 3-acetyl- (9CI) | 1-(2-sulfanylidene-1, 3

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197742
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197742
• Canonical Smiles: CC(=O)N1CCSC1=S
• IUPAC Name: 1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
• InChIKey: BMOBFBQWISCVKX-UHFFFAOYSA-N
• INCHI: 1S/C5H7NOS2/c1-4(7)6-2-3-9-5(6)8/h2-3H2,1H3
• Isomeric SMILES: CC(=O)N1CCSC1=S
• Molecular Weight: 161.24
• Reaxy-Rn: 4378673
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4378673&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolidinethiones
• Alternative Parents: Cyclic dithiocarbamic acid esters Acetamides Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Acetamide - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinethiones. These are heterocyclic compounds containing a thiazolidinethione ring which bears one thioketone 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.66
• Flash Point(°C): 104 °C
• Molecular Weight: 161.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 160.997 Da
• Monoisotopic Mass: 160.997 Da
• Topological Polar Surface Area: 77.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 157.000
• 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