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

C12H8Cl2N2O3S — CID 4859665

IUPAC3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H8Cl2N2O3S/c13-6-1-2-7(8(14)5-6)10-15-16-12(19-10)20-9-3-4-18-11(9)17/h1-2,5,9H,3-4H2
InChIKeyFQQZFFWCSDJPEL-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.45
Rot. Bonds3

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

3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one (PubChem CID 4859665) has the molecular formula C12H8Cl2N2O3S and a molecular weight of 331.18 g/mol. Its IUPAC name is 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
PubChem CID4859665
Molecular FormulaC12H8Cl2N2O3S
Molecular Weight331.18 g/mol
Exact Mass329.96
IUPAC Name3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H8Cl2N2O3S/c13-6-1-2-7(8(14)5-6)10-15-16-12(19-10)20-9-3-4-18-11(9)17/h1-2,5,9H,3-4H2
InChIKeyFQQZFFWCSDJPEL-UHFFFAOYSA-N
XLogP3.45
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one (CID 4859665) is 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one is O=C1OCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
The InChIKey is FQQZFFWCSDJPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3S/c13-6-1-2-7(8(14)5-6)10-15-16-12(19-10)20-9-3-4-18-11(9)17/h1-2,5,9H,3-4H2.
What are the key properties of 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one?
3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one has a molecular weight of 331.18 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 4859665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).