3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid

C8H12F3NO2S — CID 114993871

IUPAC3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid
SMILESCN(CC(F)(F)F)C1(C(=O)O)CCSC1
InChIInChI=1S/C8H12F3NO2S/c1-12(4-8(9,10)11)7(6(13)14)2-3-15-5-7/h2-5H2,1H3,(H,13,14)
InChIKeyMFEDQXFXOQCEFE-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.44
Rot. Bonds3

About 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid

3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid (PubChem CID 114993871) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid
PubChem CID114993871
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid
SMILESCN(CC(F)(F)F)C1(C(=O)O)CCSC1
InChIInChI=1S/C8H12F3NO2S/c1-12(4-8(9,10)11)7(6(13)14)2-3-15-5-7/h2-5H2,1H3,(H,13,14)
InChIKeyMFEDQXFXOQCEFE-UHFFFAOYSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid (CID 114993871) is 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid is CN(CC(F)(F)F)C1(C(=O)O)CCSC1.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid?
The InChIKey is MFEDQXFXOQCEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-12(4-8(9,10)11)7(6(13)14)2-3-15-5-7/h2-5H2,1H3,(H,13,14).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid?
3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid has a molecular weight of 243.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 114993871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).