| SpectraBase Compound ID | BxlRiSDtKZy |
|---|---|
| InChI | InChI=1S/C14H20OS/c1-4-14(13(15)10-11(2)3)16-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3 |
| InChIKey | BVSTUTRZYWVEOA-UHFFFAOYSA-N |
| Mol Weight | 236.37 g/mol |
| Molecular Formula | C14H20OS |
| Exact Mass | 236.123486 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5KqaqvipPKi |
|---|---|
| Name | 4-Heptanone, 2-methyl-5-(phenylthio)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.123486437 u |
| Formula | C14H20OS |
| InChI | InChI=1S/C14H20OS/c1-4-14(13(15)10-11(2)3)16-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3 |
| InChIKey | BVSTUTRZYWVEOA-UHFFFAOYSA-N |
| Molecular Weight | 236.373 g/mol |
| SMILES | C(C(SC=1C=CC=CC1)CC)(CC(C)C)=O |