About 2,4-dichlorothioxanthen-9-one
2,4-dichlorothioxanthen-9-one (PubChem CID 22015214) has the molecular formula C13H6Cl2OS
and a molecular weight of 281.16 g/mol. Its IUPAC name is 2,4-dichlorothioxanthen-9-one.
Molecular Properties
| Compound Name | 2,4-dichlorothioxanthen-9-one |
|---|
| PubChem CID | 22015214 |
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| Molecular Formula | C13H6Cl2OS |
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| Molecular Weight | 281.16 g/mol |
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| Exact Mass | 279.95 |
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| IUPAC Name | 2,4-dichlorothioxanthen-9-one |
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| SMILES | O=c1c2ccccc2sc2c(Cl)cc(Cl)cc12 |
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| InChI | InChI=1S/C13H6Cl2OS/c14-7-5-9-12(16)8-3-1-2-4-11(8)17-13(9)10(15)6-7/h1-6H |
|---|
| InChIKey | UXCIJKOCUAQMKD-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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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 | 281.16 |
| LogP ≤ 5 | 4.72 |
| 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 2,4-dichlorothioxanthen-9-one?
The IUPAC name of 2,4-dichlorothioxanthen-9-one (CID 22015214) is 2,4-dichlorothioxanthen-9-one.
What is the SMILES notation for 2,4-dichlorothioxanthen-9-one?
The canonical SMILES for 2,4-dichlorothioxanthen-9-one is O=c1c2ccccc2sc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2,4-dichlorothioxanthen-9-one?
The InChIKey is UXCIJKOCUAQMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2OS/c14-7-5-9-12(16)8-3-1-2-4-11(8)17-13(9)10(15)6-7/h1-6H.
What are the key properties of 2,4-dichlorothioxanthen-9-one?
2,4-dichlorothioxanthen-9-one has a molecular weight of 281.16 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorothioxanthen-9-one is sourced from PubChem (CID 22015214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).