About 1,2-dibromothioxanthen-9-one
1,2-dibromothioxanthen-9-one (PubChem CID 154349910) has the molecular formula C13H6Br2OS
and a molecular weight of 370.07 g/mol. Its IUPAC name is 1,2-dibromothioxanthen-9-one.
Molecular Properties
| Compound Name | 1,2-dibromothioxanthen-9-one |
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| PubChem CID | 154349910 |
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| Molecular Formula | C13H6Br2OS |
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| Molecular Weight | 370.07 g/mol |
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| Exact Mass | 367.85 |
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| IUPAC Name | 1,2-dibromothioxanthen-9-one |
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| SMILES | O=c1c2ccccc2sc2ccc(Br)c(Br)c12 |
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| InChI | InChI=1S/C13H6Br2OS/c14-8-5-6-10-11(12(8)15)13(16)7-3-1-2-4-9(7)17-10/h1-6H |
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| InChIKey | UPMWZNBHMXTWOS-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 17.07 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 | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 370.07 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,2-dibromothioxanthen-9-one?
The IUPAC name of 1,2-dibromothioxanthen-9-one (CID 154349910) is 1,2-dibromothioxanthen-9-one.
What is the SMILES notation for 1,2-dibromothioxanthen-9-one?
The canonical SMILES for 1,2-dibromothioxanthen-9-one is O=c1c2ccccc2sc2ccc(Br)c(Br)c12.
What is the InChIKey of 1,2-dibromothioxanthen-9-one?
The InChIKey is UPMWZNBHMXTWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2OS/c14-8-5-6-10-11(12(8)15)13(16)7-3-1-2-4-9(7)17-10/h1-6H.
What are the key properties of 1,2-dibromothioxanthen-9-one?
1,2-dibromothioxanthen-9-one has a molecular weight of 370.07 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromothioxanthen-9-one is sourced from PubChem (CID 154349910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).