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

CAS: 3347-22-6 Cat. No.: D114579 분자식: C₁₄HN₂O₂S₂ 분자량: 296.32 Beilstein Registry Number: 1325563 EC 번호: 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

동의어

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

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 504752906
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752906
• 정식 스마일: 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
• 이성체 SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N
• WGK 독일: 3
• RTECS: QL0700000
• UN 번호: 3077
• 분자량: 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
    • 분류 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(비인간)

Colletotrichum coccodes (59 Activities)

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

Neofusicoccum australe (78 Activities)

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

Diplodia mutila (102 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 225°C
• 분자량: 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

참고 문헌

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]