ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate

C18H18O4S — CID 15959611

IUPACethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc2c1S(=O)c1ccccc1-2
InChIInChI=1S/C18H18O4S/c1-4-21-17(19)18(2,3)22-14-10-7-9-13-12-8-5-6-11-15(12)23(20)16(13)14/h5-11H,4H2,1-3H3
InChIKeyWPSIJGKKLOCOCZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.55
Rot. Bonds4

About ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate

ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate (PubChem CID 15959611) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate
PubChem CID15959611
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Nameethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc2c1S(=O)c1ccccc1-2
InChIInChI=1S/C18H18O4S/c1-4-21-17(19)18(2,3)22-14-10-7-9-13-12-8-5-6-11-15(12)23(20)16(13)14/h5-11H,4H2,1-3H3
InChIKeyWPSIJGKKLOCOCZ-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate?
The IUPAC name of ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate (CID 15959611) is ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate.
What is the SMILES notation for ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate?
The canonical SMILES for ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate is CCOC(=O)C(C)(C)Oc1cccc2c1S(=O)c1ccccc1-2.
What is the InChIKey of ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate?
The InChIKey is WPSIJGKKLOCOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-4-21-17(19)18(2,3)22-14-10-7-9-13-12-8-5-6-11-15(12)23(20)16(13)14/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate?
ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate has a molecular weight of 330.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(5-oxodibenzothiophen-4-yl)oxypropanoate is sourced from PubChem (CID 15959611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).