Thiocyclam hydrogenoxalate - analytical standard , CAS No.31895-22-4

CAS: 31895-22-4 Cat. No.: T114802 Peso molecular: 271.26 Número EC: 250-859-2 PubChem CID: 35969

GRADE & PURITY Analytical standard

Synonyms

N,N-dimethyltrithian-5-amine;oxalic acid | N,N-dimethyl-1,2,3-trithian-5-aminium hydrogen oxalate | Thiocyclam (ethanedioate 1:1) | EINECS 250-859-2 | Thiocyclam hydrogenoxalate | Thiocyclam hydrogenoxalate, PESTANAL(R), analytical standard | F17024 | N,N

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

N, N-dimethyltrithian-5-amine;oxalic acid | N, N-dimethyl-1, 2, 3-trithian-5-aminium hydrogen oxalate | Thiocyclam (ethanedioate 1:1) | EINECS 250-859-2 | Thiocyclam hydrogenoxalate | Thiocyclam hydrogenoxalate, PESTANAL(R), analytical standard | F17024 | N, N

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1CSSSC1.C(=O)(C(=O)O)O
• IUPAC Name: N,N-dimethyltrithian-5-amine;oxalic acid
• InChIKey: ICTQUFQQEYSGGJ-UHFFFAOYSA-N
• INCHI: 1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)
• Isómeros SMILES: CN(C)C1CSSSC1.C(=O)(C(=O)O)O
• PubChem CID: 35969
• Peso molecular: 271.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Trithianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Trithianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Trithianes
• Alternative Parents: Dicarboxylic acids and derivatives Organic trisulfides Trialkylamines Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Trithiane - Organic trisulfide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
• 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

Objetivos asociados (no humanos)

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Culex pipiens molestus (71 Activities)

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Nilaparvata lugens (786 Activities)

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Spodoptera litura (1708 Activities)

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Chilo suppressalis (440 Activities)

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Daphnia pulex (4 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 125-128°C
• Peso molecular: 271.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 271.001 Da
• Monoisotopic Mass: 271.001 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 152.000
• 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: 2

XLogP3

Referencias

1. Ying Zhang, Huilin Liu, Baoguo Sun.  (2023)  High-precision luminescent covalent organic frameworks with sp2-carbon connection for visual detecting of nereistoxin-related insecticide.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:36753911] [10.1016/j.jhazmat.2023.130866]

2. Ying Zhang, Yuqing Xu, Huilin Liu, Baoguo Sun.  (2022)  Ultrahigh sensitivity nitrogen-doping carbon nanotubes-based metamaterial-free flexible terahertz sensing platform for insecticides detection.  FOOD CHEMISTRY,      [PMID:35717347] [10.1016/j.foodchem.2022.133467]

3. Lingfei Li, Dan Lin, Fan Yang, Youyu Xiao, Liang Yang, Shaoming Yu, Changlong Jiang.  (2021)  Gold Nanoparticle-Based Peroxyoxalate Chemiluminescence System for Highly Sensitive and Rapid Detection of Thiram Pesticides.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.1c00305]

4. Zhang Ying, Yuan Xinyue, Jiang Wei, Liu Huilin.  (2020)  Determination of nereistoxin-related insecticide via quantum-dots-doped covalent organic frameworks in a molecularly imprinted network.  MICROCHIMICA ACTA,  187  (8): (1-9).  [PMID:32685992] [10.1007/s00604-020-04435-z]

5. Mei He, Shu Huawei, Lv Mengyu, Liu Wei, Wang Xuedong.  (2020)  Fluorescent assay based on phenyl-modified g-C3N4 nanosheets for determination of thiram.  MICROCHIMICA ACTA,  187  (3): (1-8).  [PMID:32036451] [10.1007/s00604-020-4135-9]

6. Ying Zhang, Dianwei Zhang, Jingmin Liu, Shuo Wang, Huilin Liu.  (2019)  A high photoluminescence sensor for selective detection of cartap based on functionalized VBimBF4B ionic liquid-strengthened sulfur-doped carbon nanodots.  NEW JOURNAL OF CHEMISTRY,  43  (23): (8873-8881).  [PMID:] [10.1039/C9NJ00728H]

7. Cheng Zhang, Kui Zhang, Tingting Zhao, Bianhua Liu, Zhenyang Wang, Zhongping Zhang.  (2017)  Selective phosphorescence sensing of pesticide based on the inhibition of silver(I) quenched ZnS:Mn2+ quantum dots.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2017.06.087]