1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone

C9H11NO4S — CID 115093491

IUPAC1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1cnoc1C1CCCS1(=O)=O
InChIInChI=1S/C9H11NO4S/c1-6(11)7-5-10-14-9(7)8-3-2-4-15(8,12)13/h5,8H,2-4H2,1H3
InChIKeyMXLLPDWOWQKSDM-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.13
Rot. Bonds2

About 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone

1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone (PubChem CID 115093491) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone
PubChem CID115093491
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone
SMILESCC(=O)c1cnoc1C1CCCS1(=O)=O
InChIInChI=1S/C9H11NO4S/c1-6(11)7-5-10-14-9(7)8-3-2-4-15(8,12)13/h5,8H,2-4H2,1H3
InChIKeyMXLLPDWOWQKSDM-UHFFFAOYSA-N
XLogP1.13
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1-propan-2-ylpiperidin-4-yl)-1,2-oxazol-4-yl]ethanone
CID 115093363
1-[5-(1-methylpyrrolidin-3-yl)-1,2-oxazol-4-yl]ethanone
CID 115093333
1-[5-(thian-3-yl)-1,2-oxazol-4-yl]ethanone
CID 115093466
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 115088350
(4-acetyl-1,2-oxazol-5-yl)-trimethylazanium
CID 123689319
5-(1,1-dioxothian-2-yl)-4-methyl-1,2-oxazol-3-amine
CID 104522878
5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 14819893
1-(5-tert-butyl-1,2-oxazol-4-yl)ethanone
CID 84652672
3-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-5-yl]propanoic acid
CID 115085795
3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine
CID 105498371
5-(thiolan-2-yl)-1,2-oxazole-4-carboxylic acid
CID 105452041
2-[2-(1,1-dioxothiolan-2-yl)-1,3-oxazol-4-yl]acetic acid
CID 115082868

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone (CID 115093491) is 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone is CC(=O)c1cnoc1C1CCCS1(=O)=O.
What is the InChIKey of 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone?
The InChIKey is MXLLPDWOWQKSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(11)7-5-10-14-9(7)8-3-2-4-15(8,12)13/h5,8H,2-4H2,1H3.
What are the key properties of 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone?
1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone has a molecular weight of 229.26 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 115093491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).