HM7
Summary
| Name: | 3-methylthioethane-pyrazinedione |
| Formula: | C8 H10 N2 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 246.307 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z)-6-hydroxy-3-[hydroxy(sulfanyl)methylidene]-5-[2-(methylsulfanyl)ethyl]pyrazin-2(3H)-one |
| OpenEye OEToolkits | 1.7.0 | (3Z)-6-hydroxy-3-[hydroxy(sulfanyl)methylidene]-5-(2-methylsulfanylethyl)pyrazin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N=C(O)C(=N\C1=C(/S)O)CCSC |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCCC1=N\C(=C(O)/S)C(=O)N=C1O |
| SMILES | CACTVS | 3.370 | CSCCC1=NC(=C(O)S)C(=O)N=C1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSCCC1=N/C(=C(/O)\S)/C(=O)N=C1O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSCCC1=NC(=C(O)S)C(=O)N=C1O |
| InChI | InChI | 1.03 | InChI=1S/C8H10N2O3S2/c1-15-3-2-4-6(11)10-7(12)5(9-4)8(13)14/h13-14H,2-3H2,1H3,(H,10,11,12)/b8-5- |
| InChIKey | InChI | 1.03 | NCFKEOIXWQTKQL-YVMONPNESA-N |
