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

C14H24N2O3S — CID 79472781

IUPACethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CSC(C)C)no1
InChIInChI=1S/C14H24N2O3S/c1-6-14(7-2,13(17)18-8-3)12-15-11(16-19-12)9-20-10(4)5/h10H,6-9H2,1-5H3
InChIKeyIVCBFVZTGBUKKK-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.33
Rot. Bonds8

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

ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 79472781) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID79472781
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Nameethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(CSC(C)C)no1
InChIInChI=1S/C14H24N2O3S/c1-6-14(7-2,13(17)18-8-3)12-15-11(16-19-12)9-20-10(4)5/h10H,6-9H2,1-5H3
InChIKeyIVCBFVZTGBUKKK-UHFFFAOYSA-N
XLogP3.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.33
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-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 79472781) is ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate is CCOC(=O)C(CC)(CC)c1nc(CSC(C)C)no1.
What is the InChIKey of ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is IVCBFVZTGBUKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-6-14(7-2,13(17)18-8-3)12-15-11(16-19-12)9-20-10(4)5/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate?
ethyl 2-ethyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 300.42 g/mol, XLogP of 3.33, 8 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-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 79472781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).