ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate

C12H20N2O3S — CID 78848060

IUPACethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate
SMILESCCCCc1noc(C(C)SCC(=O)OCC)n1
InChIInChI=1S/C12H20N2O3S/c1-4-6-7-10-13-12(17-14-10)9(3)18-8-11(15)16-5-2/h9H,4-8H2,1-3H3
InChIKeySSFQYBOGHGKLLG-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.77
Rot. Bonds8

About ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate

ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate (PubChem CID 78848060) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate
PubChem CID78848060
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate
SMILESCCCCc1noc(C(C)SCC(=O)OCC)n1
InChIInChI=1S/C12H20N2O3S/c1-4-6-7-10-13-12(17-14-10)9(3)18-8-11(15)16-5-2/h9H,4-8H2,1-3H3
InChIKeySSFQYBOGHGKLLG-UHFFFAOYSA-N
XLogP2.77
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate (CID 78848060) is ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate is CCCCc1noc(C(C)SCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate?
The InChIKey is SSFQYBOGHGKLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-6-7-10-13-12(17-14-10)9(3)18-8-11(15)16-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate?
ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate has a molecular weight of 272.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]acetate is sourced from PubChem (CID 78848060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).