3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole

C12H13FN2O4S — CID 86818426

IUPAC3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
SMILESCC(c1nc(COc2ccc(F)cc2)no1)S(C)(=O)=O
InChIInChI=1S/C12H13FN2O4S/c1-8(20(2,16)17)12-14-11(15-19-12)7-18-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyIJWSUVKRJQAOSQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.89
Rot. Bonds5

About 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole

3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole (PubChem CID 86818426) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
PubChem CID86818426
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
SMILESCC(c1nc(COc2ccc(F)cc2)no1)S(C)(=O)=O
InChIInChI=1S/C12H13FN2O4S/c1-8(20(2,16)17)12-14-11(15-19-12)7-18-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyIJWSUVKRJQAOSQ-UHFFFAOYSA-N
XLogP1.89
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole (CID 86818426) is 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole is CC(c1nc(COc2ccc(F)cc2)no1)S(C)(=O)=O.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole?
The InChIKey is IJWSUVKRJQAOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-8(20(2,16)17)12-14-11(15-19-12)7-18-10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole?
3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole has a molecular weight of 300.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86818426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).