ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate

C13H20N2O3S — CID 79471939

IUPACethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCCSCc1noc(C2(C(=O)OCC)CCC2)n1
InChIInChI=1S/C13H20N2O3S/c1-3-8-19-9-10-14-11(18-15-10)13(6-5-7-13)12(16)17-4-2/h3-9H2,1-2H3
InChIKeyIFIZOCRBXXDKEF-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.70
Rot. Bonds7

About ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate

ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (PubChem CID 79471939) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
PubChem CID79471939
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCCSCc1noc(C2(C(=O)OCC)CCC2)n1
InChIInChI=1S/C13H20N2O3S/c1-3-8-19-9-10-14-11(18-15-10)13(6-5-7-13)12(16)17-4-2/h3-9H2,1-2H3
InChIKeyIFIZOCRBXXDKEF-UHFFFAOYSA-N
XLogP2.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (CID 79471939) is ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is CCCSCc1noc(C2(C(=O)OCC)CCC2)n1.
What is the InChIKey of ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The InChIKey is IFIZOCRBXXDKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-8-19-9-10-14-11(18-15-10)13(6-5-7-13)12(16)17-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 79471939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).