3-(9H-thioxanthen-9-yl)pentane-2,4-dione

C18H16O2S — CID 4991342

IUPAC3-(9H-thioxanthen-9-yl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16O2S/c1-11(19)17(12(2)20)18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10,17-18H,1-2H3
InChIKeyDEENFJAHWWGADL-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.08
Rot. Bonds3

About 3-(9H-thioxanthen-9-yl)pentane-2,4-dione

3-(9H-thioxanthen-9-yl)pentane-2,4-dione (PubChem CID 4991342) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(9H-thioxanthen-9-yl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(9H-thioxanthen-9-yl)pentane-2,4-dione
PubChem CID4991342
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name3-(9H-thioxanthen-9-yl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16O2S/c1-11(19)17(12(2)20)18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10,17-18H,1-2H3
InChIKeyDEENFJAHWWGADL-UHFFFAOYSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(9H-thioxanthen-9-yl)pentane-2,4-dione?
The IUPAC name of 3-(9H-thioxanthen-9-yl)pentane-2,4-dione (CID 4991342) is 3-(9H-thioxanthen-9-yl)pentane-2,4-dione.
What is the SMILES notation for 3-(9H-thioxanthen-9-yl)pentane-2,4-dione?
The canonical SMILES for 3-(9H-thioxanthen-9-yl)pentane-2,4-dione is CC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(9H-thioxanthen-9-yl)pentane-2,4-dione?
The InChIKey is DEENFJAHWWGADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-11(19)17(12(2)20)18-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18/h3-10,17-18H,1-2H3.
What are the key properties of 3-(9H-thioxanthen-9-yl)pentane-2,4-dione?
3-(9H-thioxanthen-9-yl)pentane-2,4-dione has a molecular weight of 296.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-thioxanthen-9-yl)pentane-2,4-dione is sourced from PubChem (CID 4991342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).