3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one

C13H11FN2O4S — CID 166434927

IUPAC3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(COc2ccc(F)cc2)o1
InChIInChI=1S/C13H11FN2O4S/c14-8-1-3-9(4-2-8)19-7-11-15-16-13(20-11)21-10-5-6-18-12(10)17/h1-4,10H,5-7H2
InChIKeySIYWNRXRGLFKRL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.20
Rot. Bonds5

About 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one

3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one (PubChem CID 166434927) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
PubChem CID166434927
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(COc2ccc(F)cc2)o1
InChIInChI=1S/C13H11FN2O4S/c14-8-1-3-9(4-2-8)19-7-11-15-16-13(20-11)21-10-5-6-18-12(10)17/h1-4,10H,5-7H2
InChIKeySIYWNRXRGLFKRL-UHFFFAOYSA-N
XLogP2.20
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one (CID 166434927) is 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one is O=C1OCCC1Sc1nnc(COc2ccc(F)cc2)o1.
What is the InChIKey of 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The InChIKey is SIYWNRXRGLFKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c14-8-1-3-9(4-2-8)19-7-11-15-16-13(20-11)21-10-5-6-18-12(10)17/h1-4,10H,5-7H2.
What are the key properties of 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one has a molecular weight of 310.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 166434927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).