About 6-bromo-7-isocyano-1,3-benzothiazole
6-bromo-7-isocyano-1,3-benzothiazole (PubChem CID 156656149) has the molecular formula C8H3BrN2S
and a molecular weight of 239.10 g/mol. Its IUPAC name is 6-bromo-7-isocyano-1,3-benzothiazole.
Molecular Properties
| Compound Name | 6-bromo-7-isocyano-1,3-benzothiazole |
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| PubChem CID | 156656149 |
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| Molecular Formula | C8H3BrN2S |
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| Molecular Weight | 239.10 g/mol |
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| Exact Mass | 237.92 |
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| IUPAC Name | 6-bromo-7-isocyano-1,3-benzothiazole |
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| SMILES | [C-]#[N+]c1c(Br)ccc2ncsc12 |
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| InChI | InChI=1S/C8H3BrN2S/c1-10-7-5(9)2-3-6-8(7)12-4-11-6/h2-4H |
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| InChIKey | KQGMXWRHIYBQCB-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 17.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 12 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 239.10 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-7-isocyano-1,3-benzothiazole?
The IUPAC name of 6-bromo-7-isocyano-1,3-benzothiazole (CID 156656149) is 6-bromo-7-isocyano-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-7-isocyano-1,3-benzothiazole?
The canonical SMILES for 6-bromo-7-isocyano-1,3-benzothiazole is [C-]#[N+]c1c(Br)ccc2ncsc12.
What is the InChIKey of 6-bromo-7-isocyano-1,3-benzothiazole?
The InChIKey is KQGMXWRHIYBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2S/c1-10-7-5(9)2-3-6-8(7)12-4-11-6/h2-4H.
What are the key properties of 6-bromo-7-isocyano-1,3-benzothiazole?
6-bromo-7-isocyano-1,3-benzothiazole has a molecular weight of 239.10 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-isocyano-1,3-benzothiazole is sourced from PubChem (CID 156656149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).