(S)-4-Isopropylthiazolidine-2-thione - ≥95% , CAS No.76186-04-4

CAS: 76186-04-4 Cat. No.: I770199 Peso molecular: 161.28 PubChem CID: 11321340

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1CSC(=S)N1
• IUPAC Name: (4S)-4-propan-2-yl-1,3-thiazolidine-2-thione
• InChIKey: CWIZUGZKLJDJLE-RXMQYKEDSA-N
• INCHI: 1S/C6H11NS2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m1/s1
• Isómeros SMILES: CC(C)[C@H]1CSC(=S)N1
• PubChem CID: 11321340
• Peso molecular: 161.28
• Reaxy-Rn: 3588200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3588200&ln=

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: Cyclic dithiocarbamic acid esters Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - 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

• Punto de fusión (°C): 73°C
• Peso molecular: 161.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.033 Da
• Monoisotopic Mass: 161.033 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 122.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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