| SpectraBase Compound ID | JLbAJwdQpMx |
|---|---|
| InChI | InChI=1S/C12H19NO2S/c1-13(2)11(8-14)12(15)9-4-6-10(16-3)7-5-9/h4-7,11-12,14-15H,8H2,1-3H3/t11-,12-/m0/s1 |
| InChIKey | ZSSGFNDBYDUHRE-RYUDHWBXSA-N |
| Mol Weight | 241.35 g/mol |
| Molecular Formula | C12H19NO2S |
| Exact Mass | 241.11365 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JZPLNZ30J73 |
|---|---|
| Name | (1S,2S)-2-Dimethylamino-1-(4-methylthiophenyl)-1,3-propanediol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 241.113650028 u |
| Formula | C12H19NO2S |
| InChI | InChI=1S/C12H19NO2S/c1-13(2)11(8-14)12(15)9-4-6-10(16-3)7-5-9/h4-7,11-12,14-15H,8H2,1-3H3/t11-,12-/m0/s1 |
| InChIKey | ZSSGFNDBYDUHRE-RYUDHWBXSA-N |
| Molecular Weight | 241.349 g/mol |
| SMILES | [C@@]([C@](C1=CC=C(C=C1)SC)(O)[H])(N(C)C)(CO)[H] |