3-(Oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one - ≥95% , CAS No.42487-51-4

CAS: 42487-51-4 Cat. No.: O984806 Peso molecular: 217.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(OC1)CN2C(=O)CSC2=S
• IUPAC Name: 3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: SHTKEHNWPGRDGH-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S2/c10-7-5-13-8(12)9(7)4-6-2-1-3-11-6/h6H,1-5H2
• Peso molecular: 217.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolidinethiones
• Alternative Parents: Tetrahydrofurans Cyclic dithiocarbamic acid esters Oxacyclic compounds Dialkyl ethers Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiazolidinethione - Tetrahydrofuran - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 217.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.023 Da
• Monoisotopic Mass: 217.023 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 244.000
• 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: 1