Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H17O3PS2/c1-3-10-12(9,11-4-2)8-13-6-5-7-14-8/h8H,3-7H2,1-2H3
SMILES CCOP(=O)(C1SCCCS1)OCC
InChI Key BGXBJZCFBVTFFP-UHFFFAOYSA-N
Molecular Formula C8H17O3PS2
Exact Mass 256.323 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BGXBJZCFBVTFFP-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5.1
License URL
Source https://www.chemotion-repository.net/inchikey/BGXBJZCFBVTFFP-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5.1
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:17:33.982821
MetadataModified 2024-09-07T14:10:02.810747
MetadataPublished 2015-10-31
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID20446542 EPA CompTox Dashboard
ZINC000034543740 ZINC
36750001 eMolecules
15998382 PubChem: Thomson Pharma
SCHEMBL2440947 SureChEMBL
J585.288I Nikkaji
10869064 PubChem
The data in this table is sourced from UniChem at EBI.