2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole

C13H15FN2O3S — CID 71863495

IUPAC2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCCC(c1ccc(F)cc1)S(=O)(=O)Cc1nnc(C)o1
InChIInChI=1S/C13H15FN2O3S/c1-3-12(10-4-6-11(14)7-5-10)20(17,18)8-13-16-15-9(2)19-13/h4-7,12H,3,8H2,1-2H3
InChIKeyHUCCVNQMURPDLC-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.58
Rot. Bonds5

About 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole

2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 71863495) has the molecular formula C13H15FN2O3S and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID71863495
Molecular FormulaC13H15FN2O3S
Molecular Weight298.34 g/mol
Exact Mass298.08
IUPAC Name2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCCC(c1ccc(F)cc1)S(=O)(=O)Cc1nnc(C)o1
InChIInChI=1S/C13H15FN2O3S/c1-3-12(10-4-6-11(14)7-5-10)20(17,18)8-13-16-15-9(2)19-13/h4-7,12H,3,8H2,1-2H3
InChIKeyHUCCVNQMURPDLC-UHFFFAOYSA-N
XLogP2.58
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole (CID 71863495) is 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole is CCC(c1ccc(F)cc1)S(=O)(=O)Cc1nnc(C)o1.
What is the InChIKey of 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is HUCCVNQMURPDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3S/c1-3-12(10-4-6-11(14)7-5-10)20(17,18)8-13-16-15-9(2)19-13/h4-7,12H,3,8H2,1-2H3.
What are the key properties of 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 298.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 71863495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).