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

C14H17FN2O3S2 — CID 71855929

IUPAC3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESCC(SCCS(C)(=O)=O)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H17FN2O3S2/c1-10(21-7-8-22(2,18)19)14-16-13(17-20-14)9-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyQMPCEYHJYJDBLN-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.64
Rot. Bonds7

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

3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole (PubChem CID 71855929) has the molecular formula C14H17FN2O3S2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole
PubChem CID71855929
Molecular FormulaC14H17FN2O3S2
Molecular Weight344.43 g/mol
Exact Mass344.07
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESCC(SCCS(C)(=O)=O)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H17FN2O3S2/c1-10(21-7-8-22(2,18)19)14-16-13(17-20-14)9-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyQMPCEYHJYJDBLN-UHFFFAOYSA-N
XLogP2.64
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole (CID 71855929) is 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole is CC(SCCS(C)(=O)=O)c1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is QMPCEYHJYJDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S2/c1-10(21-7-8-22(2,18)19)14-16-13(17-20-14)9-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole?
3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 344.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylsulfonylethylsulfanyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71855929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).