ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate

C19H18O3S — CID 12761422

IUPACethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H18O3S/c1-3-22-19(21)17(12(2)20)18-13-8-4-6-10-15(13)23-16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3
InChIKeyQRLYBTUTLAVTKZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.05
Rot. Bonds4

About ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate

ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate (PubChem CID 12761422) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
PubChem CID12761422
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Nameethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H18O3S/c1-3-22-19(21)17(12(2)20)18-13-8-4-6-10-15(13)23-16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3
InChIKeyQRLYBTUTLAVTKZ-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate (CID 12761422) is ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate is CCOC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The InChIKey is QRLYBTUTLAVTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-3-22-19(21)17(12(2)20)18-13-8-4-6-10-15(13)23-16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate has a molecular weight of 326.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate is sourced from PubChem (CID 12761422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).