HCN
Summary
| Name: | 2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER |
| Formula: | C7 H10 Fe2 N2 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 377.985 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C2H6OS2.2CN.2CHO.CO.2Fe.H2O/c4-1-3-2-5;5*1-2;;;/h4-5H,1-2H2;;;2*1H;;;;1H2 |
| InChIKey | InChI | 1.06 | GIQCNDUJZDHMQH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O=C[Fe]12(C#N)[SH]3COC[SH]1[Fe]3(C=O)(C#N)C2=O |
| SMILES | CACTVS | 3.385 | O.O=C[Fe]12(C#N)[SH]3COC[SH]1[Fe]3(C=O)(C#N)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1OCS2[Fe]3(S1[Fe]2(C3=O)(C=O)(C#N)[OH2])(C=O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1OCS2[Fe]3(S1[Fe]2(C3=O)(C=O)(C#N)[OH2])(C=O)C#N |
