About cobalt isothiocyanate
cobalt isothiocyanate (PubChem CID 174718355) has the molecular formula CCoNS-
and a molecular weight of 117.02 g/mol. Its IUPAC name is cobalt isothiocyanate.
Molecular Properties
| Compound Name | cobalt isothiocyanate |
|---|
| PubChem CID | 174718355 |
|---|
| Molecular Formula | CCoNS- |
|---|
| Molecular Weight | 117.02 g/mol |
|---|
| Exact Mass | 116.91 |
|---|
| IUPAC Name | cobalt isothiocyanate |
|---|
| SMILES | [Co].[N-]=C=S |
|---|
| InChI | InChI=1S/CNS.Co/c2-1-3;/q-1; |
|---|
| InChIKey | WSWDFUVZEPQSMK-UHFFFAOYSA-N |
|---|
| XLogP | 0.66 |
|---|
| TPSA | 22.30 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 4 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 117.02 |
| LogP ≤ 5 | 0.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of cobalt isothiocyanate?
The IUPAC name of cobalt isothiocyanate (CID 174718355) is cobalt isothiocyanate.
What is the SMILES notation for cobalt isothiocyanate?
The canonical SMILES for cobalt isothiocyanate is [Co].[N-]=C=S.
What is the InChIKey of cobalt isothiocyanate?
The InChIKey is WSWDFUVZEPQSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/CNS.Co/c2-1-3;/q-1;.
What are the key properties of cobalt isothiocyanate?
cobalt isothiocyanate has a molecular weight of 117.02 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt isothiocyanate is sourced from PubChem (CID 174718355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).