| SpectraBase Spectrum ID |
BSrxnDvdpHW |
| Name |
Malonic acid, 2-(2,3-dihydro-benzo[B]thiophen-5-yl)-2-hydroxy-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
282.056194720 u |
| Formula |
C13H14O5S |
| InChI |
InChI=1S/C13H14O5S/c1-17-11(14)13(16,12(15)18-2)9-3-4-10-8(7-9)5-6-19-10/h3-4,7,16H,5-6H2,1-2H3 |
| InChIKey |
GJCDEOVERGZLKU-UHFFFAOYSA-N |
| SMILES |
C1=C2SCCC2=CC(=C1)C(C(=O)OC)(O)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871659 |
![Malonic acid, 2-(2,3-dihydro-benzo[b]thiophen-5-yl)-2-hydroxy-, dimethyl ester](/api/spectrum/BSrxnDvdpHW/structure.png?h=300&w=458 "Malonic acid, 2-(2,3-dihydro-benzo[b]thiophen-5-yl)-2-hydroxy-, dimethyl ester")
