| SpectraBase Compound ID | CyuBzdLW5uA |
|---|---|
| InChI | InChI=1S/C21H32O3S/c1-18-6-3-7-19(2,17(22)23)15(18)4-8-20-9-10-21(24,13-16(18)20)14(12-20)5-11-25/h11,14-16,24H,3-10,12-13H2,1-2H3,(H,22,23) |
| InChIKey | LYACZAYKUNLYTN-UHFFFAOYSA-N |
| Mol Weight | 364.5 g/mol |
| Molecular Formula | C21H32O3S |
| Exact Mass | 364.207216 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6dHJebCaEjY |
|---|---|
| Name | Isosteviol thioketal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.207216061 u |
| Formula | C21H32O3S |
| InChI | InChI=1S/C21H32O3S/c1-18-6-3-7-19(2,17(22)23)15(18)4-8-20-9-10-21(24,13-16(18)20)14(12-20)5-11-25/h11,14-16,24H,3-10,12-13H2,1-2H3,(H,22,23) |
| InChIKey | LYACZAYKUNLYTN-UHFFFAOYSA-N |
| Molecular Weight | 364.544 g/mol |
| SMILES | C1CC(C2C(C1)(C)C1CC3(O)CCC1(CC3CC=S)CC2)(C)C(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.858912 |