About 2,5-dihydro-1,2-benzothiazepine
2,5-dihydro-1,2-benzothiazepine (PubChem CID 22025886) has the molecular formula C9H9NS
and a molecular weight of 163.25 g/mol. Its IUPAC name is 2,5-dihydro-1,2-benzothiazepine.
Molecular Properties
| Compound Name | 2,5-dihydro-1,2-benzothiazepine |
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| PubChem CID | 22025886 |
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| Molecular Formula | C9H9NS |
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| Molecular Weight | 163.25 g/mol |
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| Exact Mass | 163.05 |
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| IUPAC Name | 2,5-dihydro-1,2-benzothiazepine |
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| SMILES | C1=CNSc2ccccc2C1 |
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| InChI | InChI=1S/C9H9NS/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-7,10H,5H2 |
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| InChIKey | JHDXBQQGTRRSIX-UHFFFAOYSA-N |
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| XLogP | 2.35 |
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| TPSA | 12.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 11 |
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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 | 163.25 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,5-dihydro-1,2-benzothiazepine?
The IUPAC name of 2,5-dihydro-1,2-benzothiazepine (CID 22025886) is 2,5-dihydro-1,2-benzothiazepine.
What is the SMILES notation for 2,5-dihydro-1,2-benzothiazepine?
The canonical SMILES for 2,5-dihydro-1,2-benzothiazepine is C1=CNSc2ccccc2C1.
What is the InChIKey of 2,5-dihydro-1,2-benzothiazepine?
The InChIKey is JHDXBQQGTRRSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-4,6-7,10H,5H2.
What are the key properties of 2,5-dihydro-1,2-benzothiazepine?
2,5-dihydro-1,2-benzothiazepine has a molecular weight of 163.25 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1,2-benzothiazepine is sourced from PubChem (CID 22025886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).