| SpectraBase Compound ID | DwpMwjpTBk1 |
|---|---|
| InChI | InChI=1S/C8H10N4OS/c1-10-4-9-6-5(10)7(14)12(3)8(13)11(6)2/h4H,1-3H3 |
| InChIKey | PYUDRFSIKNBDQS-UHFFFAOYSA-N |
| Mol Weight | 210.25 g/mol |
| Molecular Formula | C8H10N4OS |
| Exact Mass | 210.057532 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DQhGI3USRuL |
|---|---|
| Name | Caffeine, 6-thio- |
| CAS Registry Number | 13182-58-6 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C8H10N4OS |
| InChI | InChI=1S/C8H10N4OS/c1-10-4-9-6-5(10)7(14)12(3)8(13)11(6)2/h4H,1-3H3 |
| InChIKey | PYUDRFSIKNBDQS-UHFFFAOYSA-N |
| Molecular Weight | 210.255 g/mol |
| SMILES | CN1c2c(C(N(C1=O)C)=S)[n](cn2)C |
| SPLASH | splash10-03di-3590000000-b7b0b06c16ac8e6a9997 |
| Synonyms | 1,3,7-trimethyl-6-sulfanylidene-2-purinone 1,3,7-trimethyl-6-sulfanylidene-purin-2-one 1,3,7-Trimethyl-6-thioxo-1,3,6,7-tetrahydro-2H-purin-2-one 1,3,7-trimethyl-6-thioxo-purin-2-one 2H-Purin-2-one, 1,3,6,7-tetrahydro-1,3,7-trimethyl-6-thioxo- 6-Thiocaffeine M & B 6227 |
| Wiley ID | 1494535 |