ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate

C18H18O3S — CID 901667

IUPACethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc2c1sc1ccccc12
InChIInChI=1S/C18H18O3S/c1-4-20-17(19)18(2,3)21-14-10-7-9-13-12-8-5-6-11-15(12)22-16(13)14/h5-11H,4H2,1-3H3
InChIKeyDFCZUQAYWSJGEB-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.78
Rot. Bonds4

About ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate

ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate (PubChem CID 901667) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate
PubChem CID901667
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Nameethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cccc2c1sc1ccccc12
InChIInChI=1S/C18H18O3S/c1-4-20-17(19)18(2,3)21-14-10-7-9-13-12-8-5-6-11-15(12)22-16(13)14/h5-11H,4H2,1-3H3
InChIKeyDFCZUQAYWSJGEB-UHFFFAOYSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate?
The IUPAC name of ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate (CID 901667) is ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cccc2c1sc1ccccc12.
What is the InChIKey of ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate?
The InChIKey is DFCZUQAYWSJGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-4-20-17(19)18(2,3)21-14-10-7-9-13-12-8-5-6-11-15(12)22-16(13)14/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate?
ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate has a molecular weight of 314.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dibenzothiophen-4-yloxy-2-methylpropanoate is sourced from PubChem (CID 901667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).