ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate

C11H18N2O5S — CID 116632875

IUPACethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C(C)S(C)(=O)=O)no1
InChIInChI=1S/C11H18N2O5S/c1-5-8(11(14)17-6-2)10-12-9(13-18-10)7(3)19(4,15)16/h7-8H,5-6H2,1-4H3
InChIKeyXQBMWAARDKUYRB-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.23
Rot. Bonds6

About ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate

ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 116632875) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID116632875
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Nameethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)c1nc(C(C)S(C)(=O)=O)no1
InChIInChI=1S/C11H18N2O5S/c1-5-8(11(14)17-6-2)10-12-9(13-18-10)7(3)19(4,15)16/h7-8H,5-6H2,1-4H3
InChIKeyXQBMWAARDKUYRB-UHFFFAOYSA-N
XLogP1.23
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 116632875) is ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)c1nc(C(C)S(C)(=O)=O)no1.
What is the InChIKey of ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is XQBMWAARDKUYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-5-8(11(14)17-6-2)10-12-9(13-18-10)7(3)19(4,15)16/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 290.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 116632875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).