Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C7H9NS/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3
SMILES Cc1ccc(c(c1)S)N
InChI Key VUMZNLOQJGKGNE-UHFFFAOYSA-N
Molecular Formula C7H9NS
Exact Mass 139.218 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VUMZNLOQJGKGNE-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/VUMZNLOQJGKGNE-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-02-28
Related Molecule
  • 2-amino-5-methylbenzenethiol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    323260 PubChem
    DTXSID30314369 EPA CompTox Dashboard
    ZINC000001564425 ZINC
    CB92210655 ChemicalBook
    J88.163E Nikkaji
    MCULE-7146736809 Mcule
    SCHEMBL1983476 SureChEMBL
    23451-96-9 ACToR
    CHEMBL1971557 ChEMBL
    15016650 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.