| SpectraBase Compound ID | 3LLPQpGr5Ez |
|---|---|
| InChI | InChI=1S/C9H10OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2/t9-/m0/s1 |
| InChIKey | LMGWYNSDSPJQFX-VIFPVBQESA-N |
| Mol Weight | 166.24 g/mol |
| Molecular Formula | C9H10OS |
| Exact Mass | 166.045236 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | jMH9NPrxNj |
|---|---|
| Name | (4R)-Isothiochroman-4-ol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 166.045236115 u |
| Formula | C9H10OS |
| InChI | InChI=1S/C9H10OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2/t9-/m0/s1 |
| InChIKey | LMGWYNSDSPJQFX-VIFPVBQESA-N |
| Molecular Weight | 166.238 g/mol |
| SMILES | C12=C(C=CC=C2)CSC[C@@]1(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.854704 |