![Methyl ({5-[(2-cyanoethyl)sulfanyl]-2-thioxo-1,3-dithiol-4-yl}sulfanyl)acetate](/api/spectrum/J6SvLOjjmsR/structure.png?h=300&w=458 "Methyl ({5-[(2-cyanoethyl)sulfanyl]-2-thioxo-1,3-dithiol-4-yl}sulfanyl)acetate")
| SpectraBase Compound ID | AzNkqKOUn6Q |
|---|---|
| InChI | InChI=1S/C9H9NO2S5/c1-12-6(11)5-15-8-7(14-4-2-3-10)16-9(13)17-8/h2,4-5H2,1H3 |
| InChIKey | WGHARMQFONOWOV-UHFFFAOYSA-N |
| Mol Weight | 323.5 g/mol |
| Molecular Formula | C9H9NO2S5 |
| Exact Mass | 322.923684 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J6SvLOjjmsR |
|---|---|
| Name | Methyl ({5-[(2-cyanoethyl)sulfanyl]-2-thioxo-1,3-dithiol-4-yl}sulfanyl)acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.923684402 u |
| Formula | C9H9NO2S5 |
| InChI | InChI=1S/C9H9NO2S5/c1-12-6(11)5-15-8-7(14-4-2-3-10)16-9(13)17-8/h2,4-5H2,1H3 |
| InChIKey | WGHARMQFONOWOV-UHFFFAOYSA-N |
| Molecular Weight | 323.476 g/mol |
| SMILES | COC(CSC=1SC(SC1SCCC#N)=S)=O |