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

CAS: 50512-35-1 Cat. No.: I109928 Molecular Weight: 290.4 Beilstein Registry Number: 2128528 EC Number: 610-537-8

GRADE & PURITY 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

Specifications

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 |

Specifications & Purity

analytical standard, 10ug/ml in hexane

Storage

Protected from light, Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
• WGK Germany: 3
• Molecular Weight: 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
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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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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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Boil Point(°C): 167-169°C
• Melt Point(°C): 50-54.5°C
• Molecular Weight: 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

References

1. Zhongmou Liu, Pan Zhang, Xiangyu Zhao.  (2023)  Combined treatment process of Fenton-like and peroxymonosulfate catalyzed by Fe(III)-reduced graphene oxide for efficient removal of isoprothiolane: Fe(III)/Fe(II) cycle and mechanism study.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2023.110656]

2. Lei Jiang, Lin Yuan, Shan Gao, Yingying Xiang, Fei Song, Wensi Ma, Jing Wan, Xiuling Ji, Yujiao Tu.  (2023)  Facile hydrothermal synthesis of N-doped fluorescent carbon dots for selective detection of insecticide parathion.  Analytical Methods,  15  (19): (2376-2381).  [PMID:37132329] [10.1039/D3AY00124E]

3. Liwang Fei, Rahila Hafeez, Junliang Zhang, Shiquan Fu, Ying Xu, Lingyun Hao.  (2025)  Investigation of the mechanisms involved in the biocontrol activities of natural products from a marine soil bacterium against rice blast.  PEST MANAGEMENT SCIENCE,      [PMID:39895525] [10.1002/ps.8684]

4. Xinyue Huang, Lei Jiang, Lin Yuan, Wensi Ma, Xintao Cui, Jiaxuan Liu, Xiuling Ji, YujiaoTu.  (2025)  Orange ratiometric fluorescent probe for sensitive detection of phoxim.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:40795714] [10.1016/j.saa.2025.126785]

5. Liwang Fei, Jianbing Liang, Shiquan Fu, Ying Xu, Lingyun Hao.  (2025)  Green synthesis of silver nanoparticles using fermentation extracts from a mangrove soil bacterium: morphological characterization, and antifungal activities against rice blast fungus.  PEST MANAGEMENT SCIENCE,      [PMID:41204795] [10.1002/ps.70358]