| SpectraBase Compound ID | 5A5UNTY3FMG |
|---|---|
| InChI | InChI=1S/C9H17BrS2/c1-9(2,3)8-11-5-7(4-10)6-12-8/h7-8H,4-6H2,1-3H3/t7-,8+ |
| InChIKey | QZYKBIZVDWNGNY-OCAPTIKFSA-N |
| Mol Weight | 269.26 g/mol |
| Molecular Formula | C9H17BrS2 |
| Exact Mass | 267.995506 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2jaJyTqruB8 |
|---|---|
| Name | cis-5-Bromomethyl-2-tert-butyl-1,3-dithiane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 267.995505895 u |
| Formula | C9H17BrS2 |
| InChI | InChI=1S/C9H17BrS2/c1-9(2,3)8-11-5-7(4-10)6-12-8/h7-8H,4-6H2,1-3H3/t7-,8+ |
| InChIKey | QZYKBIZVDWNGNY-OCAPTIKFSA-N |
| SMILES | [C@]1(SC[C@](CS1)(CBr)[H])(C(C)(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.838056 |