3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole

C11H10N2O3S — CID 11970413

IUPAC3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(/C=C/c2ncon2)cc1
InChIInChI=1S/C11H10N2O3S/c1-17(14,15)10-5-2-9(3-6-10)4-7-11-12-8-16-13-11/h2-8H,1H3/b7-4+
InChIKeyIYACHGURRCRVBZ-QPJJXVBHSA-N
MW250.28 g/mol
LogP1.64
Rot. Bonds3

About 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole

3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole (PubChem CID 11970413) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole
PubChem CID11970413
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(/C=C/c2ncon2)cc1
InChIInChI=1S/C11H10N2O3S/c1-17(14,15)10-5-2-9(3-6-10)4-7-11-12-8-16-13-11/h2-8H,1H3/b7-4+
InChIKeyIYACHGURRCRVBZ-QPJJXVBHSA-N
XLogP1.64
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole (CID 11970413) is 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole is CS(=O)(=O)c1ccc(/C=C/c2ncon2)cc1.
What is the InChIKey of 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is IYACHGURRCRVBZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-17(14,15)10-5-2-9(3-6-10)4-7-11-12-8-16-13-11/h2-8H,1H3/b7-4+.
What are the key properties of 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole?
3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 250.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 11970413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).