| SpectraBase Compound ID | CgNU54Ua50H |
|---|---|
| InChI | InChI=1S/C21H42O2S2/c1-5-6-7-13-16-19(24-3)20(25-4)17-14-11-9-8-10-12-15-18-21(22)23-2/h19-20H,5-18H2,1-4H3 |
| InChIKey | NIEZOQSVLPEKEK-UHFFFAOYSA-N |
| Mol Weight | 390.7 g/mol |
| Molecular Formula | C21H42O2S2 |
| Exact Mass | 390.262623 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7acdwwv1xmy |
|---|---|
| Name | Methyl 11,12-di(methylthio)octadecanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.262622938 u |
| Formula | C21H42O2S2 |
| InChI | InChI=1S/C21H42O2S2/c1-5-6-7-13-16-19(24-3)20(25-4)17-14-11-9-8-10-12-15-18-21(22)23-2/h19-20H,5-18H2,1-4H3 |
| InChIKey | NIEZOQSVLPEKEK-UHFFFAOYSA-N |
| Molecular Weight | 390.685 g/mol |
| SMILES | C(CCCCCCCCC(C(CCCCCC)SC)SC)C(OC)=O |