Thiothixene (USAN:USP) , CAS No.5591-45-7

CAS: 5591-45-7 Cat. No.: T1015101 Fórmula: C₂₃H₂₉N₃O₂S₂ Peso molecular: 443.600 Número CE: 227-001-0

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Sorrisos canónicos: CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C
• IUPAC Name: N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
• InChIKey: GFBKORZTTCHDGY-UHFFFAOYSA-N
• INCHI: 1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
• Peso molecular: 443.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers N-methylpiperazines Organosulfonamides Benzenoids Aminosulfonyl compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Diarylthioether - Aryl thioether - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Thioether - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a sulfur atom.
• 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

Propriedades químicas e físicas

• Peso molecular: 443.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 443.17 Da
• Monoisotopic Mass: 443.17 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5591-45-7, the molecular formula is C23H29N3O2S2, and the molecular weight is 443.600 g/mol. InChIKey GFBKORZTTCHDGY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.