About Zinc mercaptobenzothiazole
Zinc mercaptobenzothiazole (PubChem CID 9071) has the molecular formula C14H8N2S4Zn
and a molecular weight of 397.90 g/mol. Its IUPAC name is zinc bis(1,3-benzothiazole-2-thiolate).
Molecular Properties
| Compound Name | Zinc mercaptobenzothiazole |
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| PubChem CID | 9071 |
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| Molecular Formula | C14H8N2S4Zn |
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| Molecular Weight | 397.90 g/mol |
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| Exact Mass | 395.89 |
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| IUPAC Name | zinc bis(1,3-benzothiazole-2-thiolate) |
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| SMILES | C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2] |
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| InChI | InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2 |
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| InChIKey | PGNWIWKMXVDXHP-UHFFFAOYSA-L |
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| XLogP | — |
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| TPSA | 84.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | |
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| Heavy Atoms | 21 |
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| Complexity | 129 |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 397.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of Zinc mercaptobenzothiazole?
The IUPAC name of Zinc mercaptobenzothiazole (CID 9071) is zinc bis(1,3-benzothiazole-2-thiolate).
What is the SMILES notation for Zinc mercaptobenzothiazole?
The canonical SMILES for Zinc mercaptobenzothiazole is C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2].
What is the InChIKey of Zinc mercaptobenzothiazole?
The InChIKey is PGNWIWKMXVDXHP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2.
What are the key properties of Zinc mercaptobenzothiazole?
Zinc mercaptobenzothiazole has a molecular weight of 397.90 g/mol, XLogP of not available, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Zinc mercaptobenzothiazole is sourced from PubChem (CID 9071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).