About 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide
2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide (PubChem CID 154383012) has the molecular formula C9H7NO2S
and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide.
Molecular Properties
| Compound Name | 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide |
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| PubChem CID | 154383012 |
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| Molecular Formula | C9H7NO2S |
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| Molecular Weight | 193.23 g/mol |
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| Exact Mass | 193.02 |
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| IUPAC Name | 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide |
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| SMILES | O=S1c2ccccc2C=CC=[N+]1[O-] |
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| InChI | InChI=1S/C9H7NO2S/c11-10-7-3-5-8-4-1-2-6-9(8)13(10)12/h1-7H |
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| InChIKey | ZUYBHQTVPBDFGC-UHFFFAOYSA-N |
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| XLogP | 1.32 |
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| TPSA | 43.14 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 | 13 |
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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 | 193.23 |
| LogP ≤ 5 | 1.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide?
The IUPAC name of 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide (CID 154383012) is 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide.
What is the SMILES notation for 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide?
The canonical SMILES for 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide is O=S1c2ccccc2C=CC=[N+]1[O-].
What is the InChIKey of 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide?
The InChIKey is ZUYBHQTVPBDFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-10-7-3-5-8-4-1-2-6-9(8)13(10)12/h1-7H.
What are the key properties of 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide?
2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide has a molecular weight of 193.23 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-1λ4,2-benzothiazepin-2-ium 1-oxide is sourced from PubChem (CID 154383012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).