1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid

C7H10F3NO4S — CID 63166432

IUPAC1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H10F3NO4S/c8-7(9,10)3-11-6(5(12)13)1-2-16(14,15)4-6/h11H,1-4H2,(H,12,13)
InChIKeyACFKSSAHTJUYHH-UHFFFAOYSA-N
MW261.22 g/mol
LogP-0.22
Rot. Bonds3

About 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid

1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid (PubChem CID 63166432) has the molecular formula C7H10F3NO4S and a molecular weight of 261.22 g/mol. Its IUPAC name is 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid
PubChem CID63166432
Molecular FormulaC7H10F3NO4S
Molecular Weight261.22 g/mol
Exact Mass261.03
IUPAC Name1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H10F3NO4S/c8-7(9,10)3-11-6(5(12)13)1-2-16(14,15)4-6/h11H,1-4H2,(H,12,13)
InChIKeyACFKSSAHTJUYHH-UHFFFAOYSA-N
XLogP-0.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid 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-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid (CID 63166432) is 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid is O=C(O)C1(NCC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid?
The InChIKey is ACFKSSAHTJUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4S/c8-7(9,10)3-11-6(5(12)13)1-2-16(14,15)4-6/h11H,1-4H2,(H,12,13).
What are the key properties of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid?
1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid has a molecular weight of 261.22 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 63166432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).