5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

C11H10F2N2O2S — CID 72907937

IUPAC5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(COc2ccc(F)cc2F)n1
InChIInChI=1S/C11H10F2N2O2S/c1-18-6-10-14-11(17-15-10)5-16-9-3-2-7(12)4-8(9)13/h2-4H,5-6H2,1H3
InChIKeyHXJPYXKIYRDSIK-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.79
Rot. Bonds5

About 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 72907937) has the molecular formula C11H10F2N2O2S and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID72907937
Molecular FormulaC11H10F2N2O2S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(COc2ccc(F)cc2F)n1
InChIInChI=1S/C11H10F2N2O2S/c1-18-6-10-14-11(17-15-10)5-16-9-3-2-7(12)4-8(9)13/h2-4H,5-6H2,1H3
InChIKeyHXJPYXKIYRDSIK-UHFFFAOYSA-N
XLogP2.79
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-fluorophenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 60731170
2-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-3-fluorophenyl]ethanamine
CID 107692730
(1R)-1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-fluorophenyl]ethanamine
CID 63368171
2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463691
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819
5-[(2-fluoro-5-methylphenoxy)methyl]-3-propyl-1,2,4-oxadiazole
CID 64854154
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorobenzenesulfonyl chloride
CID 82917859
3-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-5-amine
CID 82080942
2-(chloromethyl)-5-[(2,4-difluorophenoxy)methyl]-1,3,4-oxadiazole
CID 39360983
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (CID 72907937) is 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is CSCc1noc(COc2ccc(F)cc2F)n1.
What is the InChIKey of 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is HXJPYXKIYRDSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2S/c1-18-6-10-14-11(17-15-10)5-16-9-3-2-7(12)4-8(9)13/h2-4H,5-6H2,1H3.
What are the key properties of 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 272.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenoxy)methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 72907937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).