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

C10H13NO4S — CID 115082603

IUPAC1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone
SMILESCC(=O)c1coc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H13NO4S/c1-7(12)9-5-15-10(11-9)8-3-2-4-16(13,14)6-8/h5,8H,2-4,6H2,1H3
InChIKeyQDDFIMIOLRHMRM-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.17
Rot. Bonds2

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

1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone (PubChem CID 115082603) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone
PubChem CID115082603
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone
SMILESCC(=O)c1coc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C10H13NO4S/c1-7(12)9-5-15-10(11-9)8-3-2-4-16(13,14)6-8/h5,8H,2-4,6H2,1H3
InChIKeyQDDFIMIOLRHMRM-UHFFFAOYSA-N
XLogP1.17
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082669
2-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082683
2-cyclobutyl-1,3-oxazole-4-carboxylic acid
CID 53399655
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]propan-2-ol
CID 115082018
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491
2-cyclobutyl-N-[4-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]cyclohexyl]-1,3-oxazole-4-carboxamide
CID 167759305
1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-5-yl]ethanamine
CID 115085576
2-(oxan-3-yl)-1,3-oxazole-4-carboxylic acid
CID 63014929
(2-cyclononyl-1,3-oxazol-4-yl)-phenylmethanone
CID 138501083
[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]methanol
CID 115082131
1-[5-[(1,1-dioxothian-4-yl)methyl]-1,2-oxazol-3-yl]ethanone
CID 115093977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone (CID 115082603) is 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone is CC(=O)c1coc(C2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is QDDFIMIOLRHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7(12)9-5-15-10(11-9)8-3-2-4-16(13,14)6-8/h5,8H,2-4,6H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone?
1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 243.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 115082603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).