thioxanthene-1,4,9-trione

C13H6O3S — CID 102259216

IUPACthioxanthene-1,4,9-trione
SMILESO=C1C=CC(=O)c2c1sc1ccccc1c2=O
InChIInChI=1S/C13H6O3S/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13/h1-6H
InChIKeyHBDQBZPLKGWWGT-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.20
Rot. Bonds

About thioxanthene-1,4,9-trione

thioxanthene-1,4,9-trione (PubChem CID 102259216) has the molecular formula C13H6O3S and a molecular weight of 242.25 g/mol. Its IUPAC name is thioxanthene-1,4,9-trione.

Molecular Properties

Compound Namethioxanthene-1,4,9-trione
PubChem CID102259216
Molecular FormulaC13H6O3S
Molecular Weight242.25 g/mol
Exact Mass242.00
IUPAC Namethioxanthene-1,4,9-trione
SMILESO=C1C=CC(=O)c2c1sc1ccccc1c2=O
InChIInChI=1S/C13H6O3S/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13/h1-6H
InChIKeyHBDQBZPLKGWWGT-UHFFFAOYSA-N
XLogP2.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 10615659
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3-bromo-2-methylthiochromen-4-one
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2-hydroxy-3-(2,4,6-trimethylphenyl)thiochromen-4-one
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Frequently Asked Questions

What is the IUPAC name of thioxanthene-1,4,9-trione?
The IUPAC name of thioxanthene-1,4,9-trione (CID 102259216) is thioxanthene-1,4,9-trione.
What is the SMILES notation for thioxanthene-1,4,9-trione?
The canonical SMILES for thioxanthene-1,4,9-trione is O=C1C=CC(=O)c2c1sc1ccccc1c2=O.
What is the InChIKey of thioxanthene-1,4,9-trione?
The InChIKey is HBDQBZPLKGWWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6O3S/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13/h1-6H.
What are the key properties of thioxanthene-1,4,9-trione?
thioxanthene-1,4,9-trione has a molecular weight of 242.25 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thioxanthene-1,4,9-trione is sourced from PubChem (CID 102259216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).