1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine

C9H12F3N3O3S — CID 61392821

IUPAC1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(CC(F)(F)F)no2)C1
InChIInChI=1S/C9H12F3N3O3S/c10-9(11,12)3-7-14-8(18-15-7)4-13-6-1-2-19(16,17)5-6/h6,13H,1-5H2
InChIKeyDUOFXNOLUIZPNK-UHFFFAOYSA-N
MW299.27 g/mol
LogP0.45
Rot. Bonds4

About 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine

1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine (PubChem CID 61392821) has the molecular formula C9H12F3N3O3S and a molecular weight of 299.27 g/mol. Its IUPAC name is 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
PubChem CID61392821
Molecular FormulaC9H12F3N3O3S
Molecular Weight299.27 g/mol
Exact Mass299.06
IUPAC Name1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(CC(F)(F)F)no2)C1
InChIInChI=1S/C9H12F3N3O3S/c10-9(11,12)3-7-14-8(18-15-7)4-13-6-1-2-19(16,17)5-6/h6,13H,1-5H2
InChIKeyDUOFXNOLUIZPNK-UHFFFAOYSA-N
XLogP0.45
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine 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 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine (CID 61392821) is 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine is O=S1(=O)CCC(NCc2nc(CC(F)(F)F)no2)C1.
What is the InChIKey of 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
The InChIKey is DUOFXNOLUIZPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3S/c10-9(11,12)3-7-14-8(18-15-7)4-13-6-1-2-19(16,17)5-6/h6,13H,1-5H2.
What are the key properties of 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine has a molecular weight of 299.27 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 61392821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).