ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate

C19H18O5S — CID 12761423

IUPACethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H18O5S/c1-3-24-19(21)17(12(2)20)18-13-8-4-6-10-15(13)25(22,23)16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3
InChIKeyAAFLUWFBOBIADR-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.73
Rot. Bonds4

About ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate

ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate (PubChem CID 12761423) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate
PubChem CID12761423
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Nameethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H18O5S/c1-3-24-19(21)17(12(2)20)18-13-8-4-6-10-15(13)25(22,23)16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3
InChIKeyAAFLUWFBOBIADR-UHFFFAOYSA-N
XLogP2.73
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate (CID 12761423) is ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1c2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate?
The InChIKey is AAFLUWFBOBIADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-3-24-19(21)17(12(2)20)18-13-8-4-6-10-15(13)25(22,23)16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3.
What are the key properties of ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate?
ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate has a molecular weight of 358.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate is sourced from PubChem (CID 12761423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).