1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone

C7H9NO4S — CID 170201952

IUPAC1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)c1cnc(CS(C)(=O)=O)o1
InChIInChI=1S/C7H9NO4S/c1-5(9)6-3-8-7(12-6)4-13(2,10)11/h3H,4H2,1-2H3
InChIKeyNUJAFJVTRTZQTC-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.42
Rot. Bonds3

About 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone

1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 170201952) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID170201952
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone
SMILESCC(=O)c1cnc(CS(C)(=O)=O)o1
InChIInChI=1S/C7H9NO4S/c1-5(9)6-3-8-7(12-6)4-13(2,10)11/h3H,4H2,1-2H3
InChIKeyNUJAFJVTRTZQTC-UHFFFAOYSA-N
XLogP0.42
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone (CID 170201952) is 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone is CC(=O)c1cnc(CS(C)(=O)=O)o1.
What is the InChIKey of 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is NUJAFJVTRTZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-5(9)6-3-8-7(12-6)4-13(2,10)11/h3H,4H2,1-2H3.
What are the key properties of 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone?
1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 203.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylsulfonylmethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 170201952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).