1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C8H12N2O5S — CID 63344520

IUPAC1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H12N2O5S/c1-14-4-6(11)3-8-9-7(10-15-8)5-16(2,12)13/h3-5H2,1-2H3
InChIKeyXVRCNMDVFXODBF-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.63
Rot. Bonds6

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

1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63344520) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63344520
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C8H12N2O5S/c1-14-4-6(11)3-8-9-7(10-15-8)5-16(2,12)13/h3-5H2,1-2H3
InChIKeyXVRCNMDVFXODBF-UHFFFAOYSA-N
XLogP-0.63
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344926
1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65143742
2-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 64670875
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62943721
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-3-methoxypropan-2-one
CID 63346911
1-methoxy-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63344557
methyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474749
2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62472533
1-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 113365700
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63349793
4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524629
2-methyl-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63065067

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63344520) is 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is COCC(=O)Cc1nc(CS(C)(=O)=O)no1.
What is the InChIKey of 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is XVRCNMDVFXODBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S/c1-14-4-6(11)3-8-9-7(10-15-8)5-16(2,12)13/h3-5H2,1-2H3.
What are the key properties of 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 248.26 g/mol, XLogP of -0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63344520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).