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

C12H20N2O3S — CID 79475320

IUPACethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(CSC)no1
InChIInChI=1S/C12H20N2O3S/c1-5-16-12(15)9(6-8(2)3)11-13-10(7-18-4)14-17-11/h8-9H,5-7H2,1-4H3
InChIKeyFMGVTWMLRXJAIJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.63
Rot. Bonds7

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

ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate (PubChem CID 79475320) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
PubChem CID79475320
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(CSC)no1
InChIInChI=1S/C12H20N2O3S/c1-5-16-12(15)9(6-8(2)3)11-13-10(7-18-4)14-17-11/h8-9H,5-7H2,1-4H3
InChIKeyFMGVTWMLRXJAIJ-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate (CID 79475320) is ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate is CCOC(=O)C(CC(C)C)c1nc(CSC)no1.
What is the InChIKey of ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
The InChIKey is FMGVTWMLRXJAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-5-16-12(15)9(6-8(2)3)11-13-10(7-18-4)14-17-11/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate?
ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate has a molecular weight of 272.37 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate is sourced from PubChem (CID 79475320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).