![[(2-Chlorobenzyl)sulfanyl]acetic acid](/api/spectrum/BPLIZc72x1P/structure.png?h=300&w=458 "[(2-Chlorobenzyl)sulfanyl]acetic acid")
| SpectraBase Compound ID | 9BVxihxYiDo |
|---|---|
| InChI | InChI=1S/C9H9ClO2S/c10-8-4-2-1-3-7(8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12) |
| InChIKey | WRXHOHCNQNSYIN-UHFFFAOYSA-N |
| Mol Weight | 216.68 g/mol |
| Molecular Formula | C9H9ClO2S |
| Exact Mass | 216.001178 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BPLIZc72x1P |
|---|---|
| Name | [(2-Chlorobenzyl)sulfanyl]acetic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 216.001178402 u |
| Formula | C9H9ClO2S |
| InChI | InChI=1S/C9H9ClO2S/c10-8-4-2-1-3-7(8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12) |
| InChIKey | WRXHOHCNQNSYIN-UHFFFAOYSA-N |
| Molecular Weight | 216.682 g/mol |
| SMILES | C(SCC(=O)O)C1=C(C=CC=C1)Cl |