ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

C11H18N2O3S — CID 79472007

IUPACethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(CSCC)no1
InChIInChI=1S/C11H18N2O3S/c1-5-15-10(14)11(3,4)9-12-8(13-16-9)7-17-6-2/h5-7H2,1-4H3
InChIKeyQPUIPOSCFJFOPN-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.16
Rot. Bonds6

About ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (PubChem CID 79472007) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
PubChem CID79472007
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(CSCC)no1
InChIInChI=1S/C11H18N2O3S/c1-5-15-10(14)11(3,4)9-12-8(13-16-9)7-17-6-2/h5-7H2,1-4H3
InChIKeyQPUIPOSCFJFOPN-UHFFFAOYSA-N
XLogP2.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (CID 79472007) is ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1nc(CSCC)no1.
What is the InChIKey of ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The InChIKey is QPUIPOSCFJFOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-5-15-10(14)11(3,4)9-12-8(13-16-9)7-17-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate has a molecular weight of 258.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 79472007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).