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

CAS: 50512-35-1 Cat. No.: I109928 Formule: C₁₂H₁₈O₄S₂ Poids moléculaire: 290.4 Beilstein Registry Number: 2128528 Numéro CE: 610-537-8

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

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 |

Spécifications et pureté

analytical standard, 10ug/ml in hexane

Conditions de stockage de stockage

Protected from light,Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
    • Classe Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive.
• Point d'ébullition (°C): 167-169°C
• Point de fusion (°C): 50-54.5°C
• Poids moléculaire: 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