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

C12H20N2O3S — CID 79471823

IUPACethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CSC)no1
InChIInChI=1S/C12H20N2O3S/c1-5-12(6-2,11(15)16-7-3)10-13-9(8-18-4)14-17-10/h5-8H2,1-4H3
InChIKeyNCGNSMJWMZRPPP-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.55
Rot. Bonds7

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

ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79471823) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79471823
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CSC)no1
InChIInChI=1S/C12H20N2O3S/c1-5-12(6-2,11(15)16-7-3)10-13-9(8-18-4)14-17-10/h5-8H2,1-4H3
InChIKeyNCGNSMJWMZRPPP-UHFFFAOYSA-N
XLogP2.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79471823) is ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)(CC)c1nc(CSC)no1.
What is the InChIKey of ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is NCGNSMJWMZRPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-5-12(6-2,11(15)16-7-3)10-13-9(8-18-4)14-17-10/h5-8H2,1-4H3.
What are the key properties of ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 272.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79471823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).