| SpectraBase Spectrum ID |
4MarAYV2jsf |
| Name |
3-(3,4-Dimethoxyphenyl)tetrahydrothiopyran-4-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
252.082015546 u |
| Formula |
C13H16O3S |
| InChI |
InChI=1S/C13H16O3S/c1-15-12-4-3-9(7-13(12)16-2)10-8-17-6-5-11(10)14/h3-4,7,10H,5-6,8H2,1-2H3 |
| InChIKey |
IRBPVNUOLLNXCV-UHFFFAOYSA-N |
| Molecular Weight |
252.328 g/mol |
| SMILES |
C1C(C(CCS1)=O)C=1C=C(C(=CC1)OC)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.973447 |
