| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2[Fe]1(C#N)(C#[O+])S3CNCS1[Fe]23(C#[O+])C#N |
| InChI | InChI | 1.03 | InChI=1S/C2H5NS2.2CN.3CO.2Fe/c4-1-3-2-5;5*1-2;;/h3H,1-2H2;;;;;;;/q;;;;2*+1;; |
| InChIKey | InChI | 1.03 | LJPDYWPSPOWMIB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+] |
| SMILES | CACTVS | 3.385 | O=C1[Fe](SCNCS[Fe]1(C#N)C#[O+])(C#N)C#[O+] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+] |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1NC[S]2[Fe]3([S]1[Fe]2(C3=O)(C#N)C#[O+])(C#N)C#[O+] |
