![2-[(4-Chlorophenyl)sulfanyl]propanoic acid](/api/spectrum/1uQOIEm2lmr/structure.png?h=300&w=458 "2-[(4-Chlorophenyl)sulfanyl]propanoic acid")
| SpectraBase Compound ID | 8DoWdFNZm9 |
|---|---|
| InChI | InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12) |
| InChIKey | NKBXBKKXOZFZPI-UHFFFAOYSA-N |
| Mol Weight | 216.68 g/mol |
| Molecular Formula | C9H9ClO2S |
| Exact Mass | 216.001178 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1uQOIEm2lmr |
|---|---|
| Name | 2-[(4-Chlorophenyl)sulfanyl]propanoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 216.001178402 u |
| Formula | C9H9ClO2S |
| InChI | InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12) |
| InChIKey | NKBXBKKXOZFZPI-UHFFFAOYSA-N |
| SMILES | C(SC1=CC=C(C=C1)Cl)(C)C(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.917505 |