Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H16O5S/c1-2-14-8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1
SMILES CCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI Key CHAHFVCHPSPXOE-CBQIKETKSA-N
Molecular Formula C8H16O5S
Exact Mass 224.275 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CHAHFVCHPSPXOE-CBQIKETKSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/CHAHFVCHPSPXOE-CBQIKETKSA-N/NMR/1H/CDCl3/400
Version
Author Benjamin Goerling
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • (2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB6332567 ChemicalBook
    ZINC000022011689 ZINC
    SCHEMBL1521579 SureChEMBL
    16180314 PubChem: Thomson Pharma
    11106991 PubChem
    J494.904H Nikkaji
    The data in this table is sourced from UniChem at EBI.