3-benzyltetrahydrothieno[3,4-d]thiazole-2(3H)-thione 5,5-dioxide , CAS No.327079-06-1

CAS: 327079-06-1 Cat. No.: B935046 Peso molecular: 299.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C2C(CS1(=O)=O)SC(=S)N2CC3=CC=CC=C3
• IUPAC Name: 3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
• InChIKey: INJKOAVJNCZLQI-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2S3/c14-18(15)7-10-11(8-18)17-12(16)13(10)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
• Peso molecular: 299.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienothiazoles
• Alternative Parents: Thiazolidinethiones Benzene and substituted derivatives Thiophenes Thiolanes Thiazoles Sulfones Cyclic dithiocarbamic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiazole - Monocyclic benzene moiety - Thiazolidinethione - Benzenoid - Sulfone - Thiazole - Thiazolidine - Cyclic dithiocarbamic acid ester - Thiolane - Thiophene - Dithiocarbamic acid ester - Azacycle - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienothiazoles. These are heterocyclic compounds containing a thiophene ring fused to a thiazole. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazole is a 6-membered ring that contains both sulfur and nitrogen.
• 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: 299.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 299.011 Da
• Monoisotopic Mass: 299.011 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 437.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1