4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C10H14N2O3S — CID 83200944

IUPAC4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCCOC(C)c1noc(C2CSCC2=O)n1
InChIInChI=1S/C10H14N2O3S/c1-3-14-6(2)9-11-10(15-12-9)7-4-16-5-8(7)13/h6-7H,3-5H2,1-2H3
InChIKeyXHHSLMZWFAHTPX-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.57
Rot. Bonds4

About 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83200944) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83200944
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCCOC(C)c1noc(C2CSCC2=O)n1
InChIInChI=1S/C10H14N2O3S/c1-3-14-6(2)9-11-10(15-12-9)7-4-16-5-8(7)13/h6-7H,3-5H2,1-2H3
InChIKeyXHHSLMZWFAHTPX-UHFFFAOYSA-N
XLogP1.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83200944) is 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is CCOC(C)c1noc(C2CSCC2=O)n1.
What is the InChIKey of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is XHHSLMZWFAHTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-14-6(2)9-11-10(15-12-9)7-4-16-5-8(7)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 242.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83200944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).