ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

C12H20F3NO2S — CID 79948326

IUPACethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CSCCC1(C)C
InChIInChI=1S/C12H20F3NO2S/c1-4-18-9(17)11(16-7-12(13,14)15)8-19-6-5-10(11,2)3/h16H,4-8H2,1-3H3
InChIKeyWQDLFSSCUKWUID-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 79948326) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID79948326
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Nameethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CSCCC1(C)C
InChIInChI=1S/C12H20F3NO2S/c1-4-18-9(17)11(16-7-12(13,14)15)8-19-6-5-10(11,2)3/h16H,4-8H2,1-3H3
InChIKeyWQDLFSSCUKWUID-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate 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 ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The IUPAC name of ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 79948326) is ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CSCCC1(C)C.
What is the InChIKey of ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is WQDLFSSCUKWUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c1-4-18-9(17)11(16-7-12(13,14)15)8-19-6-5-10(11,2)3/h16H,4-8H2,1-3H3.
What are the key properties of ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is sourced from PubChem (CID 79948326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).