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

C9H12N2O4S — CID 115080050

IUPAC1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(CC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C9H12N2O4S/c1-6(12)9-10-8(11-15-9)4-7-2-3-16(13,14)5-7/h7H,2-5H2,1H3
InChIKeyJRRBFQALYGGIHT-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.25
Rot. Bonds3

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

1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 115080050) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID115080050
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCC(=O)c1nc(CC2CCS(=O)(=O)C2)no1
InChIInChI=1S/C9H12N2O4S/c1-6(12)9-10-8(11-15-9)4-7-2-3-16(13,14)5-7/h7H,2-5H2,1H3
InChIKeyJRRBFQALYGGIHT-UHFFFAOYSA-N
XLogP0.25
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 115081012
1-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080074
2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081294
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
1-[3-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080119
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
CID 115093977
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 115093912

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone (CID 115080050) is 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone is CC(=O)c1nc(CC2CCS(=O)(=O)C2)no1.
What is the InChIKey of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is JRRBFQALYGGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-6(12)9-10-8(11-15-9)4-7-2-3-16(13,14)5-7/h7H,2-5H2,1H3.
What are the key properties of 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 244.27 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 115080050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).