4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

C10H16N2O4S — CID 55202198

IUPAC4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(CS(C)(=O)=O)no1)C(C)C
InChIInChI=1S/C10H16N2O4S/c1-6(2)9(7(3)13)10-11-8(12-16-10)5-17(4,14)15/h6,9H,5H2,1-4H3
InChIKeyGDWPVKPQEDYIRU-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.94
Rot. Bonds5

About 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one

4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 55202198) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID55202198
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCC(=O)C(c1nc(CS(C)(=O)=O)no1)C(C)C
InChIInChI=1S/C10H16N2O4S/c1-6(2)9(7(3)13)10-11-8(12-16-10)5-17(4,14)15/h6,9H,5H2,1-4H3
InChIKeyGDWPVKPQEDYIRU-UHFFFAOYSA-N
XLogP0.94
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 55202198) is 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CC(=O)C(c1nc(CS(C)(=O)=O)no1)C(C)C.
What is the InChIKey of 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is GDWPVKPQEDYIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-6(2)9(7(3)13)10-11-8(12-16-10)5-17(4,14)15/h6,9H,5H2,1-4H3.
What are the key properties of 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 260.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 55202198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).