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

C11H18N2O3S — CID 78846406

IUPACethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate
SMILESCCCCc1noc(CSCC(=O)OCC)n1
InChIInChI=1S/C11H18N2O3S/c1-3-5-6-9-12-10(16-13-9)7-17-8-11(14)15-4-2/h3-8H2,1-2H3
InChIKeyQLTIJFLSEIDMBF-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.21
Rot. Bonds8

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

ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate (PubChem CID 78846406) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate
PubChem CID78846406
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate
SMILESCCCCc1noc(CSCC(=O)OCC)n1
InChIInChI=1S/C11H18N2O3S/c1-3-5-6-9-12-10(16-13-9)7-17-8-11(14)15-4-2/h3-8H2,1-2H3
InChIKeyQLTIJFLSEIDMBF-UHFFFAOYSA-N
XLogP2.21
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate (CID 78846406) is ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate is CCCCc1noc(CSCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate?
The InChIKey is QLTIJFLSEIDMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-5-6-9-12-10(16-13-9)7-17-8-11(14)15-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate?
ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate has a molecular weight of 258.34 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetate is sourced from PubChem (CID 78846406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).