About 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one
1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one (PubChem CID 167670841) has the molecular formula C50H35BrCl2O5S3
and a molecular weight of 962.84 g/mol. Its IUPAC name is 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one.
Molecular Properties
| Compound Name | 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one |
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| PubChem CID | 167670841 |
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| Molecular Formula | C50H35BrCl2O5S3 |
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| Molecular Weight | 962.84 g/mol |
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| Exact Mass | 960.02 |
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| IUPAC Name | 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one |
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| SMILES | CCCOc1ccc(Br)c2c(=O)c3ccccc3sc12.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.O=c1c2ccccc2sc2c(Oc3ccccc3)ccc(Cl)c12 |
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| InChI | InChI=1S/C19H11ClO2S.C16H13BrO2S.C15H11ClOS/c20-14-10-11-15(22-12-6-2-1-3-7-12)19-17(14)18(21)13-8-4-5-9-16(13)23-19;1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14;1-2-9-7-8-11(16)13-14(17)10-5-3-4-6-12(10)18-15(9)13/h1-11H;3-8H,2,9H2,1H3;3-8H,2H2,1H3 |
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| InChIKey | UBUQMLFXOCMKGH-UHFFFAOYSA-N |
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| XLogP | 15.46 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 962.84 |
| LogP ≤ 5 | 15.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one?
The IUPAC name of 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one (CID 167670841) is 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one.
What is the SMILES notation for 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one?
The canonical SMILES for 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one is CCCOc1ccc(Br)c2c(=O)c3ccccc3sc12.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.O=c1c2ccccc2sc2c(Oc3ccccc3)ccc(Cl)c12.
What is the InChIKey of 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one?
The InChIKey is UBUQMLFXOCMKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClO2S.C16H13BrO2S.C15H11ClOS/c20-14-10-11-15(22-12-6-2-1-3-7-12)19-17(14)18(21)13-8-4-5-9-16(13)23-19;1-2-9-19-12-8-7-11(17)14-15(18)10-5-3-4-6-13(10)20-16(12)14;1-2-9-7-8-11(16)13-14(17)10-5-3-4-6-12(10)18-15(9)13/h1-11H;3-8H,2,9H2,1H3;3-8H,2H2,1H3.
What are the key properties of 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one?
1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one has a molecular weight of 962.84 g/mol, XLogP of 15.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propoxythioxanthen-9-one;1-chloro-4-ethylthioxanthen-9-one;1-chloro-4-phenoxythioxanthen-9-one is sourced from PubChem (CID 167670841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).