Dataset

C12H14N2OS

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/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCOc1nc(sc1C)c1ccc(cc1)N, 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-34520

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 79.3 (°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:0000630 | infrared absorption spectroscopy (IR)

    CHMO:0000796 | high-performance liquid chromatography-mass spectrometry (HPLC-MS)

  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

Chemical Info

molecular Image
InChI InChI=1S/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3
SMILES CCOc1nc(-c2ccc(N)cc2)sc1C
InChI Key SWPCECLAPDPMRF-UHFFFAOYSA-N
Molecular Formula C12H14N2OS
Exact Mass 234.324 g/mol

Data and Resources

Related Resources

Metadata Information

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Author Zacher, Henrike, Täuscher, Eric
Maintainer chemotion-repository
Language en
MetadataCreated 2023-11-12T03:03:04.355081
MetadataModified 2023-11-12T03:03:04.355086
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