1-(Phenylthio)-bicyclo[1.1.1]pentane

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/C11H12S/c1-2-4-10(5-3-1)12-11-6-9(7-11)8-11/h1-5,9H,6-8H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)SC12CC(C1)C2, and by the IUPAC name[cheminf_000107]: 1-phenylsulfanylbicyclo[1.1.1]pentane. 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-28960 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 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) 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

本数据集所描述的是一个与分子[CHEBI_25367]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]进行表征：InChI描述符（International Chemical Identifier, InChI）[cheminf_000113]：InChI=1S/C11H12S/c1-2-4-10(5-3-1)12-11-6-9(7-11)8-11/h1-5,9H,6-8H2，以及标准SMILES描述符（Simplified Molecular Input Line Entry System, SMILES）[cheminf_000007]：c1ccc(cc1)SC12CC(C1)C2，同时可通过IUPAC名称（International Union of Pure and Applied Chemistry, IUPAC）[cheminf_000107]：1-苯硫基双环[1.1.1]戊烷进行标识。该物理化学实体[CHEBI_24431]包含一种组分溶剂[CHEBI_46787]，其对应的标准SMILES描述符[cheminf_000007]为：。该物理化学实体[CHEBI_24431]在研究数据存储库chemotion（www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号（Sample ID）为：CRS-28960。该物理化学实体[CHEBI_24431]可通过以下物理性质描述符[CHEMINF_000025]进行表征：熔点描述符[CHEMINF_000256]、沸点描述符[CHEMINF_000257]、折射率描述符[CHEMINF_000253]。该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]进行表征：CHMO:0000593 | 1H核磁共振波谱法（1H NMR）。该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，所用本体包括：CHEBI——化学生物兴趣实体（Chemical Entities of Biological Interest）；CHEMINF——化学信息本体（Chemical Information Ontology，即关于化学实体的信息实体）；CHMO——化学方法本体（Chemical Methods Ontology）；OBI——生物医学调查本体（Ontology for Biomedical Investigations）