5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one

C11H9F3N2O3S — CID 170565318

IUPAC5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCC(F)Oc2ccc(F)cc2F)o1
InChIInChI=1S/C11H9F3N2O3S/c12-6-1-2-8(7(13)3-6)18-9(14)4-20-5-10-15-16-11(17)19-10/h1-3,9H,4-5H2,(H,16,17)
InChIKeyXAOQZFFCIJGJBV-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.25
Rot. Bonds6

About 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one

5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 170565318) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID170565318
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCC(F)Oc2ccc(F)cc2F)o1
InChIInChI=1S/C11H9F3N2O3S/c12-6-1-2-8(7(13)3-6)18-9(14)4-20-5-10-15-16-11(17)19-10/h1-3,9H,4-5H2,(H,16,17)
InChIKeyXAOQZFFCIJGJBV-UHFFFAOYSA-N
XLogP2.25
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (CID 170565318) is 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(CSCC(F)Oc2ccc(F)cc2F)o1.
What is the InChIKey of 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is XAOQZFFCIJGJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c12-6-1-2-8(7(13)3-6)18-9(14)4-20-5-10-15-16-11(17)19-10/h1-3,9H,4-5H2,(H,16,17).
What are the key properties of 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 306.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-difluorophenoxy)-2-fluoroethyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 170565318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).