| SpectraBase Compound ID | 171lOli7S7m |
|---|---|
| InChI | InChI=1S/C9H18O2S2/c1-11-9(10)5-3-2-4-8(13)6-7-12/h8,12-13H,2-7H2,1H3 |
| InChIKey | SPKLEZPOTBFJPB-UHFFFAOYSA-N |
| Mol Weight | 222.36 g/mol |
| Molecular Formula | C9H18O2S2 |
| Exact Mass | 222.074822 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7s6iNT2V46e |
|---|---|
| Name | Octotiamine-artifact 2 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.074822166 u |
| Formula | C9H18O2S2 |
| InChI | InChI=1S/C9H18O2S2/c1-11-9(10)5-3-2-4-8(13)6-7-12/h8,12-13H,2-7H2,1H3 |
| InChIKey | SPKLEZPOTBFJPB-UHFFFAOYSA-N |
| SMILES | SCCC(S)CCCCC(=O)OC |