dimethyl(quinoxalin-2-ylimino)-l6-sulfanone

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CS(=Nc1cnc2c(n1)cccc2)(=O)C, and by the IUPAC name[cheminf_000107]: .

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-27836

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 87.7 - 106.9 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本数据集对应一个与分子[CHEBI_25367，molecule]相关联的物理化学实体[CHEBI_24431，physical chemical entity]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085，structural descriptors]进行表征：
1. InChI描述符[cheminf_000113，InChI descriptor]：InChI=1S/C10H11N3OS/c1-15(2,14)13-10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3；
2. 标准SMILES描述符[cheminf_000007，canonical SMILES descriptor]：CS(=Nc1cnc2c(n1)cccc2)(=O)C；
3. IUPAC命名[cheminf_000107，IUPAC name]：无。
该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787，component solvent]，其标准SMILES描述符[cheminf_000007，canonical SMILES descriptor]未提供具体内容。
该物理化学实体[CHEBI_24431]在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI:10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-27836。
该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025，physical descriptors]表征：
1. 熔点描述符[CHEMINF_000256，Melting point descriptor]：87.7~106.9 ℃；
2. 沸点描述符[CHEMINF_000257，Boiling point descriptor]：未提供具体数据；
3. 折射率描述符[CHEMINF_000253，Refractive index descriptor]：未提供具体数据。
该物理化学实体[CHEBI_24431]还可通过以下检测分析[OBI:0000070，assays；CHMO:0001133]进行表征：
1. CHMO:0000593 | 氢谱核磁共振波谱法（¹H NMR，1H nuclear magnetic resonance spectroscopy）；
2. CHMO:0000595 | 碳谱核磁共振波谱法（¹³C NMR，13C nuclear magnetic resonance spectroscopy）；
3. CHMO:0001146 | 氢-碳异核单量子相干谱（¹H-¹³C HSQC，1H-13C heteronuclear single quantum coherence）；
4. CHMO:0000470 | 质谱法（MS，mass spectrometry）；
5. CHMO:0000630 | 红外吸收光谱法（IR，infrared absorption spectroscopy）。
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT，Karlsruhe Institute of Technology）的分子档案库，对应样本编号未提供具体信息。
本次使用的本体包括：
1. CHEBI：化学实体本体（Chemical Entities of Biological Interest）；
2. CHEMINF：化学信息本体（chemical information ontology，即针对化学实体的信息实体本体）；
3. CHMO：化学方法本体（Chemical Methods Ontology）；
4. OBI：生物调查本体（Ontology for Biomedical Investigations）。