| SpectraBase Spectrum ID |
IC4b17B2XaS |
| Name |
1H-Thiepine, 2,3,6,7-tetrahydro-4,5-didehydro-3,3,6,6-tetramethyl-, 1-oxide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
184.092186308 u |
| Formula |
C10H16OS |
| InChI |
InChI=1S/C10H16OS/c1-9(2)5-6-10(3,4)8-12(11)7-9/h7-8H2,1-4H3 |
| InChIKey |
TXPQBWVOPDGDMA-UHFFFAOYSA-N |
| Molecular Weight |
184.297 g/mol |
| SMILES |
CC1(C#CC(CS(C1)=O)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.835866 |
