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

C13H20N2O3S — CID 79472052

IUPACethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CSC(C)C)no2)CCC1
InChIInChI=1S/C13H20N2O3S/c1-4-17-12(16)13(6-5-7-13)11-14-10(15-18-11)8-19-9(2)3/h9H,4-8H2,1-3H3
InChIKeySXZQDGVYQDWQIN-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.70
Rot. Bonds6

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

ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (PubChem CID 79472052) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
PubChem CID79472052
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(CSC(C)C)no2)CCC1
InChIInChI=1S/C13H20N2O3S/c1-4-17-12(16)13(6-5-7-13)11-14-10(15-18-11)8-19-9(2)3/h9H,4-8H2,1-3H3
InChIKeySXZQDGVYQDWQIN-UHFFFAOYSA-N
XLogP2.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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

Analyze ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate (CID 79472052) is ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2nc(CSC(C)C)no2)CCC1.
What is the InChIKey of ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
The InChIKey is SXZQDGVYQDWQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-17-12(16)13(6-5-7-13)11-14-10(15-18-11)8-19-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate?
ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 79472052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).