3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

C14H14F2N2O3S — CID 138995335

IUPAC3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(-c3ccc(F)cc3F)no2)C1
InChIInChI=1S/C14H14F2N2O3S/c15-10-3-4-11(12(16)7-10)14-17-13(21-18-14)6-9-2-1-5-22(19,20)8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyANJDFFPMTNJLDX-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.38
Rot. Bonds3

About 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide

3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (PubChem CID 138995335) has the molecular formula C14H14F2N2O3S and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
PubChem CID138995335
Molecular FormulaC14H14F2N2O3S
Molecular Weight328.34 g/mol
Exact Mass328.07
IUPAC Name3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cc2nc(-c3ccc(F)cc3F)no2)C1
InChIInChI=1S/C14H14F2N2O3S/c15-10-3-4-11(12(16)7-10)14-17-13(21-18-14)6-9-2-1-5-22(19,20)8-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyANJDFFPMTNJLDX-UHFFFAOYSA-N
XLogP2.38
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide (CID 138995335) is 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is O=S1(=O)CCCC(Cc2nc(-c3ccc(F)cc3F)no2)C1.
What is the InChIKey of 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
The InChIKey is ANJDFFPMTNJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3S/c15-10-3-4-11(12(16)7-10)14-17-13(21-18-14)6-9-2-1-5-22(19,20)8-9/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide?
3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide has a molecular weight of 328.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 138995335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).