| SpectraBase Compound ID | 2NL2i3pPGev |
|---|---|
| InChI | InChI=1S/C27H56S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29-4)26(6-2)28-3/h26-27H,5-25H2,1-4H3 |
| InChIKey | JFNORFLCOUGNTC-UHFFFAOYSA-N |
| Mol Weight | 444.9 g/mol |
| Molecular Formula | C27H56S2 |
| Exact Mass | 444.382344 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HlBIDJFJb6u |
|---|---|
| Name | 3,4-bis(Methylthio)pentacosane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.382344151 u |
| Formula | C27H56S2 |
| InChI | InChI=1S/C27H56S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29-4)26(6-2)28-3/h26-27H,5-25H2,1-4H3 |
| InChIKey | JFNORFLCOUGNTC-UHFFFAOYSA-N |
| Molecular Weight | 444.865 g/mol |
| SMILES | C(CCCCCCCCCCCCCCCCCC)CCC(C(SC)CC)SC |