C14H12N2O2S

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/C14H12N2O2S/c1-2-18-13-12(11(17)8-9-15)19-14(16-13)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOc1nc(sc1C(=O)CC#N)c1ccccc1, 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-34380 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 173.9 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS) CHMO:0000287 | fluorescence spectroscopy (fluorimetry) 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