Dithianon - analytical standard , CAS No.3347-22-6

CAS: 3347-22-6 Cat. No.: D114579 分子式: C₁₄HN₂O₂S₂ 分子量: 296.32 Beilstein Registry Number: 1325563 EC番号: 222-098-6

GRADE & PURITY Analytical standard

Synonyms

5,10-DIHYDRO-5,10-DIOXONAPHTHO(2,3-B)-1,4-DITHIINE-2,3-DICARBONITRILE | GLXC-25869 | 2,4-dithioanthrachinon | CADOL | EPA Pesticide Chemical Code 099201 | IT-931 | Thynon | 2,3-Dinitrilo-1,4-dithioanthrachinon [German] | 5,10-dihydro-5,10-dioxonaphtho[2,3

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

5,10-DIHYDRO-5,10-DIOXONAPHTHO(2,3-B)-1,4-DITHIINE-2,3-DICARBONITRILE | GLXC-25869 | 2,4-dithioanthrachinon | CADOL | EPA Pesticide Chemical Code 099201 | IT-931 | Thynon | 2,3-Dinitrilo-1,4-dithioanthrachinon [German] | 5,10-dihydro-5,10-dioxonaphtho[2,3

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 504752906
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504752906
• カノニカル・スマイル: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N
• IUPAC Name: 5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
• InChIKey: PYZSVQVRHDXQSL-UHFFFAOYSA-N
• INCHI: 1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H
• 異性体SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N
• WGKドイツ: 3
• RTECS: QL0700000
• UN番号: 3077
• 分子量: 296.32
• Beilstein: 1325563
• Reaxy-Rn: 1325563
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1325563&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: 1,4-benzodithiins Heteroaromatic compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Benzodithiin - 1,4-benzodithiin - Heteroaromatic compound - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: Quinone fungicides

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

関連ターゲット（非人間）

Colletotrichum coccodes (59 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Neofusicoccum australe (78 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Diplodia mutila (102 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 225°C
• 分子量: 296.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 295.971 Da
• Monoisotopic Mass: 295.971 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 628.000
• 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

参考文献

1. Kaiyi Zheng, Ye Shen, Zhiyang Chen, Lina Zhao, Zhihua Li, Xiaowei Huang, Jiyong Shi, Yang Zhang, Xuechao Xu, Zitao Zhu, Zhaoqiong Jiang, Meng Zhang, Xiaobo Zou.  (2024)  Bimetallic AuNR@AgNCs for ultrasensitive surface-enhanced Raman scattering sensing of dithianon in apple juice.  ANALYTICA CHIMICA ACTA,      [PMID:38309856] [10.1016/j.aca.2023.342199]