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

C12H12F2N2O3S — CID 175500583

IUPAC5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCCCOc2ccc(F)cc2F)o1
InChIInChI=1S/C12H12F2N2O3S/c13-8-2-3-10(9(14)6-8)18-4-1-5-20-7-11-15-16-12(17)19-11/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyGEVYXORMEPZKDY-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.34
Rot. Bonds7

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

5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 175500583) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID175500583
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CSCCCOc2ccc(F)cc2F)o1
InChIInChI=1S/C12H12F2N2O3S/c13-8-2-3-10(9(14)6-8)18-4-1-5-20-7-11-15-16-12(17)19-11/h2-3,6H,1,4-5,7H2,(H,16,17)
InChIKeyGEVYXORMEPZKDY-UHFFFAOYSA-N
XLogP2.34
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one (CID 175500583) is 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(CSCCCOc2ccc(F)cc2F)o1.
What is the InChIKey of 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is GEVYXORMEPZKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c13-8-2-3-10(9(14)6-8)18-4-1-5-20-7-11-15-16-12(17)19-11/h2-3,6H,1,4-5,7H2,(H,16,17).
What are the key properties of 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 302.30 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 175500583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).