ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

C13H20N2O3S — CID 80620009

IUPACethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H20N2O3S/c1-4-17-12(16)13(2,3)11-14-10(15-18-11)9-7-5-6-8-19-9/h9H,4-8H2,1-3H3
InChIKeyOYFUAZLQVMGBDU-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.87
Rot. Bonds4

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

ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 80620009) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID80620009
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1nc(C2CCCCS2)no1
InChIInChI=1S/C13H20N2O3S/c1-4-17-12(16)13(2,3)11-14-10(15-18-11)9-7-5-6-8-19-9/h9H,4-8H2,1-3H3
InChIKeyOYFUAZLQVMGBDU-UHFFFAOYSA-N
XLogP2.87
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 80620009) is ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)(C)c1nc(C2CCCCS2)no1.
What is the InChIKey of ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is OYFUAZLQVMGBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-17-12(16)13(2,3)11-14-10(15-18-11)9-7-5-6-8-19-9/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 284.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 80620009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).