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

C12H12F2N2O3S — CID 175500588

IUPAC5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCC(Oc1ccc(F)cc1F)SCc1n[nH]c(=O)o1
InChIInChI=1S/C12H12F2N2O3S/c1-2-11(20-6-10-15-16-12(17)19-10)18-9-4-3-7(13)5-8(9)14/h3-5,11H,2,6H2,1H3,(H,16,17)
InChIKeyCZUSYOKUKTYWBQ-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.69
Rot. Bonds6

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

5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 175500588) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID175500588
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESCCC(Oc1ccc(F)cc1F)SCc1n[nH]c(=O)o1
InChIInChI=1S/C12H12F2N2O3S/c1-2-11(20-6-10-15-16-12(17)19-10)18-9-4-3-7(13)5-8(9)14/h3-5,11H,2,6H2,1H3,(H,16,17)
InChIKeyCZUSYOKUKTYWBQ-UHFFFAOYSA-N
XLogP2.69
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (CID 175500588) is 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is CCC(Oc1ccc(F)cc1F)SCc1n[nH]c(=O)o1.
What is the InChIKey of 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is CZUSYOKUKTYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c1-2-11(20-6-10-15-16-12(17)19-10)18-9-4-3-7(13)5-8(9)14/h3-5,11H,2,6H2,1H3,(H,16,17).
What are the key properties of 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 302.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 175500588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).