| SpectraBase Spectrum ID |
5KhpjOAv9NC |
| Name |
((1R,2S)-1-Butyl-2-mercapto-4-methyl-pentyl)-carbamic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
247.160600221 u |
| Formula |
C12H25NO2S |
| InChI |
InChI=1S/C12H25NO2S/c1-5-6-7-10(13-12(14)15-4)11(16)8-9(2)3/h9-11,16H,5-8H2,1-4H3,(H,13,14)/t10-,11+/m1/s1 |
| InChIKey |
ITIFVKCIUBMTGS-MNOVXSKESA-N |
| Molecular Weight |
247.397 g/mol |
| SMILES |
C(N[C@@]([C@](CC(C)C)(S)[H])(CCCC)[H])(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844386 |
