| SpectraBase Compound ID | EsNOLsMRBED |
|---|---|
| InChI | InChI=1S/C17H19NO2S/c19-18(20)14-16(15-8-3-1-4-9-15)10-7-13-21-17-11-5-2-6-12-17/h1-6,8-9,11-12,16H,7,10,13-14H2 |
| InChIKey | HQVXERWSPXBXGK-UHFFFAOYSA-N |
| Mol Weight | 301.4 g/mol |
| Molecular Formula | C17H19NO2S |
| Exact Mass | 301.11365 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7pJoN5tHk5d |
|---|---|
| Name | 2-Phenyl-5-phenylthio-1-nitropentane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 301.113650028 u |
| Formula | C17H19NO2S |
| InChI | InChI=1S/C17H19NO2S/c19-18(20)14-16(15-8-3-1-4-9-15)10-7-13-21-17-11-5-2-6-12-17/h1-6,8-9,11-12,16H,7,10,13-14H2 |
| InChIKey | HQVXERWSPXBXGK-UHFFFAOYSA-N |
| Molecular Weight | 301.404 g/mol |
| SMILES | C(N(=O)=O)C(C=1C=CC=CC1)CCCSC1=CC=CC=C1 |