| SpectraBase Spectrum ID |
3G8pze6xfx1 |
| Name |
4-Methylphenyl 1-thio-.beta.-D-glucoside |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
454.129753582 u |
| Formula |
C21H26O9S |
| InChI |
InChI=1S/C21H26O9S/c1-11-6-8-16(9-7-11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(30-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18+,19-,20-,21-/m0/s1 |
| InChIKey |
XRFOIRMXQHXTRL-SSTJLMRISA-N |
| Molecular Weight |
454.490 g/mol |
| SMILES |
C1(=CC=C(C=C1)S[C@@]1(O[C@]([C@]([C@@]([C@@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968115 |
