methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate

C9H12N2O5S — CID 115336087

IUPACmethyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C9H12N2O5S/c1-15-8(12)4-7-10-9(11-16-7)6-2-3-17(13,14)5-6/h6H,2-5H2,1H3
InChIKeyWUPLXIVYHMDQCX-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.31
Rot. Bonds3

About methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate

methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate (PubChem CID 115336087) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
PubChem CID115336087
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Namemethyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C9H12N2O5S/c1-15-8(12)4-7-10-9(11-16-7)6-2-3-17(13,14)5-6/h6H,2-5H2,1H3
InChIKeyWUPLXIVYHMDQCX-UHFFFAOYSA-N
XLogP-0.31
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475090
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 113289589
(3R)-3-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 164638873
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-propylpropan-2-amine
CID 115337545
1-[[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 115336055
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 115337564
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 113289869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate (CID 115336087) is methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate is COC(=O)Cc1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
The InChIKey is WUPLXIVYHMDQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-15-8(12)4-7-10-9(11-16-7)6-2-3-17(13,14)5-6/h6H,2-5H2,1H3.
What are the key properties of methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate?
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate has a molecular weight of 260.27 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate is sourced from PubChem (CID 115336087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).