Ethoxycarbonyl isothiocyanate - 95% , CAS No.16182-04-0

CAS: 16182-04-0 Cat. No.: E472937 Fórmula: SCNCOOCH₂CH₃ Peso molecular: 131.15 Beilstein Registry Number: 606091 Número CE: 240-318-9

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Description

Ethoxycarbonyl isothiocyanate reacts with 2-amino-tetrahydrobenzo[b]thiophene derivatives to yield tetrahydrobenzo[b]thiophen-2-thiourea derivatives.Ethoxycarbonyl isothiocyanate has been used in the synthesis of:pyrazolo[1,5-a][1,3,5]triazine derivatives, potential inhibitors of protein kinase CK2fused thiophene derivatives, having antibacterial and antifungal activities4-thiouracil derivativesthiocarbamides from stannylarenes1,3,5-triazin-2-one-4-thiones from 2-amino-2-oxazolinesN-acylthioureas from aminodeoxy sugars

Specifications

Especificações e pureza

95%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

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

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)N=C=S
• IUPAC Name: ethyl N-(sulfanylidenemethylidene)carbamate
• InChIKey: BDTDECDAHYOJRO-UHFFFAOYSA-N
• INCHI: 1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
• SMILES isoméricas: CCOC(=O)N=C=S
• WGK Alemanha: 3
• Peso molecular: 131.15
• Beilstein: 606091
• Reaxy-Rn: 606091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606091&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Isothiocyanates
      • Subclass Isothiocyanate acids

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Isothiocyanates
• Subclass: Isothiocyanate acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanate acids
• Alternative Parents: Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate acid - Carbonic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isothiocyanate acids. These are acidic derivatives of isothiocyanates with the general formula RC(=O)N=C=S.
• 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

• Índice de refração: 1.503
• Ponto de inflamação (°F): 122℉
• Ponto de inflamação (°C): 50°C(Lit.)
• Ponto de ebulição (°C): 61°C/6mmHg
• Peso molecular: 131.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 131.004 Da
• Monoisotopic Mass: 131.004 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 128.000
• 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