Isoprothiolane solution - analytical standard, 10ug/ml in hexane , CAS No.50512-35-1

CAS: 50512-35-1 Cat. No.: I109928 Fórmula: C₁₂H₁₈O₄S₂ Peso molecular: 290.4 Beilstein Registry Number: 2128528 Número EC: 610-537-8

CALIDAD & PUREZA Analytical standard, 10ug/ml in hexane

Synonyms

Isoprothiolane [BSI:ISO] | A828146 | FT-0630634 | BRN 2128528 | Di-isopropyl 1,3-dithiolane-2-ylidenemalonate | IPT (pesticide) | diisopropyl 1,3-dithiolan-2-ylidenemalonate | dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate | CHEBI:6047 | NKK 100 |

Storage

Protected from light,Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

Isoprothiolane [BSI:ISO] | A828146 | FT-0630634 | BRN 2128528 | Di-isopropyl 1,3-dithiolane-2-ylidenemalonate | IPT (pesticide) | diisopropyl 1,3-dithiolan-2-ylidenemalonate | dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate | CHEBI:6047 | NKK 100 |

Especificaciones y pureza

analytical standard, 10ug/ml in hexane

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

Normal

Grado

Patrón analítico

Nombres e identificadores

Sonrisas canónicas

CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C

IUPAC Name

dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate

InChIKey

UFHLMYOGRXOCSL-UHFFFAOYSA-N

INCHI

1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

Isómeros SMILES

CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C

WGK Alemania

3

Peso molecular

290.4

Beilstein

2128528

Reaxy-Rn

2128528

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2128528&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Vinylogous thioesters Enoate esters 1,3-dithiolanes Ketene acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Vinylogous thioester - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - 1,3-dithiolane - Dithiolane - Ketene acetal or derivatives - Carboxylic acid ester - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• External Descriptors: Pesticides

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

Objetivos asociados (no humanos)

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Botrytis cinerea (4183 Activities)

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Pyricularia oryzae (1832 Activities)

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Rhizoctonia solani (2251 Activities)

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Sclerotinia sclerotiorum (877 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Punto de ebullición (°C): 167-169°C
• Punto de fusión (°C): 50-54.5°C
• Peso molecular: 290.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 290.065 Da
• Monoisotopic Mass: 290.065 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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