About 4H-3,1-benzoxathiin-2-one
4H-3,1-benzoxathiin-2-one (PubChem CID 15194351) has the molecular formula C8H6O2S
and a molecular weight of 166.20 g/mol. Its IUPAC name is 4H-3,1-benzoxathiin-2-one.
Molecular Properties
| Compound Name | 4H-3,1-benzoxathiin-2-one |
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| PubChem CID | 15194351 |
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| Molecular Formula | C8H6O2S |
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| Molecular Weight | 166.20 g/mol |
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| Exact Mass | 166.01 |
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| IUPAC Name | 4H-3,1-benzoxathiin-2-one |
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| SMILES | O=C1OCc2ccccc2S1 |
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| InChI | InChI=1S/C8H6O2S/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-4H,5H2 |
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| InChIKey | JLMQWBMFSLPUGF-UHFFFAOYSA-N |
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| XLogP | 2.43 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 166.20 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4H-3,1-benzoxathiin-2-one?
The IUPAC name of 4H-3,1-benzoxathiin-2-one (CID 15194351) is 4H-3,1-benzoxathiin-2-one.
What is the SMILES notation for 4H-3,1-benzoxathiin-2-one?
The canonical SMILES for 4H-3,1-benzoxathiin-2-one is O=C1OCc2ccccc2S1.
What is the InChIKey of 4H-3,1-benzoxathiin-2-one?
The InChIKey is JLMQWBMFSLPUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-4H,5H2.
What are the key properties of 4H-3,1-benzoxathiin-2-one?
4H-3,1-benzoxathiin-2-one has a molecular weight of 166.20 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-3,1-benzoxathiin-2-one is sourced from PubChem (CID 15194351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).