methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate

C11H18N2O3S — CID 78842894

IUPACmethyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1nc(CC(C)C)no1
InChIInChI=1S/C11H18N2O3S/c1-7(2)5-9-12-10(16-13-9)6-17-8(3)11(14)15-4/h7-8H,5-6H2,1-4H3
InChIKeyIINBURJSHBIWSG-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.06
Rot. Bonds6

About methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate

methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate (PubChem CID 78842894) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
PubChem CID78842894
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Namemethyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCc1nc(CC(C)C)no1
InChIInChI=1S/C11H18N2O3S/c1-7(2)5-9-12-10(16-13-9)6-17-8(3)11(14)15-4/h7-8H,5-6H2,1-4H3
InChIKeyIINBURJSHBIWSG-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate (CID 78842894) is methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate is COC(=O)C(C)SCc1nc(CC(C)C)no1.
What is the InChIKey of methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
The InChIKey is IINBURJSHBIWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7(2)5-9-12-10(16-13-9)6-17-8(3)11(14)15-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate?
methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate has a molecular weight of 258.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 78842894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).