1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone

C11H15NO4S — CID 115093977

IUPAC1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)c1cc(CC2CCS(=O)(=O)CC2)on1
InChIInChI=1S/C11H15NO4S/c1-8(13)11-7-10(16-12-11)6-9-2-4-17(14,15)5-3-9/h7,9H,2-6H2,1H3
InChIKeyGXKLOZWJJTYIBS-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.24
Rot. Bonds3

About 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone

1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone (PubChem CID 115093977) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
PubChem CID115093977
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)c1cc(CC2CCS(=O)(=O)CC2)on1
InChIInChI=1S/C11H15NO4S/c1-8(13)11-7-10(16-12-11)6-9-2-4-17(14,15)5-3-9/h7,9H,2-6H2,1H3
InChIKeyGXKLOZWJJTYIBS-UHFFFAOYSA-N
XLogP1.24
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone with MolForge

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Related Compounds

1-[5-(piperidin-4-ylmethyl)-1,2-oxazol-3-yl]ethanone
CID 115093984
1-[5-(piperidin-2-ylmethyl)-1,2-oxazol-3-yl]ethanone
CID 115094175
[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2-oxazol-3-yl]methanamine
CID 115093912
1-[5-[[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazol-3-yl]ethanone
CID 86339553
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 115080050
5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
CID 115094200
1-(5-cyclohexyl-1,2-oxazol-3-yl)ethanone
CID 115094361
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080436
1-(5-cyclopropyl-1,2-oxazol-3-yl)ethanone;ethane
CID 178176268
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115082575
[5-(cyclopropylmethyl)-1,2-oxazol-3-yl]methanamine;hydrochloride
CID 139022623
5-(cyclopentylmethoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 66322137

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone (CID 115093977) is 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone is CC(=O)c1cc(CC2CCS(=O)(=O)CC2)on1.
What is the InChIKey of 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone?
The InChIKey is GXKLOZWJJTYIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8(13)11-7-10(16-12-11)6-9-2-4-17(14,15)5-3-9/h7,9H,2-6H2,1H3.
What are the key properties of 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone?
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone has a molecular weight of 257.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 115093977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).