| SpectraBase Compound ID | VjNUZMJXAI |
|---|---|
| InChI | InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 |
| InChIKey | OGYHCBGORZWBPH-UHFFFAOYSA-N |
| Mol Weight | 219.36 g/mol |
| Molecular Formula | C9H17NOS2 |
| Exact Mass | 219.075157 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3OJm8OVZ2vS |
|---|---|
| Name | 1-Isothiocyanato-7-(methylsulfinyl)heptane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.075156518 u |
| Formula | C9H17NOS2 |
| InChI | InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 |
| InChIKey | OGYHCBGORZWBPH-UHFFFAOYSA-N |
| Molecular Weight | 219.361 g/mol |
| SMILES | C(CCCCCCS(=O)C)N=C=S |