2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid

C11H18N2O3S — CID 62692125

IUPAC2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc(CSC)no1)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-4-11(5-2,10(14)15)6-9-12-8(7-17-3)13-16-9/h4-7H2,1-3H3,(H,14,15)
InChIKeyKZVWZJZHEYDKAB-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.37
Rot. Bonds7

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

2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (PubChem CID 62692125) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
PubChem CID62692125
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
SMILESCCC(CC)(Cc1nc(CSC)no1)C(=O)O
InChIInChI=1S/C11H18N2O3S/c1-4-11(5-2,10(14)15)6-9-12-8(7-17-3)13-16-9/h4-7H2,1-3H3,(H,14,15)
InChIKeyKZVWZJZHEYDKAB-UHFFFAOYSA-N
XLogP2.37
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid (CID 62692125) is 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is CCC(CC)(Cc1nc(CSC)no1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
The InChIKey is KZVWZJZHEYDKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-11(5-2,10(14)15)6-9-12-8(7-17-3)13-16-9/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid?
2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid has a molecular weight of 258.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid is sourced from PubChem (CID 62692125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).