ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

C12H20F3NO2S — CID 79947432

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

About ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate

ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 79947432) has the molecular formula C12H20F3NO2S and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID79947432
Molecular FormulaC12H20F3NO2S
Molecular Weight299.36 g/mol
Exact Mass299.12
IUPAC Nameethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CSCC(C)(C)C1
InChIInChI=1S/C12H20F3NO2S/c1-4-18-9(17)11(16-6-12(13,14)15)5-10(2,3)7-19-8-11/h16H,4-8H2,1-3H3
InChIKeyFPJNQDCIBUYMFW-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

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Related Compounds

Ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 55129551
Methyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate
CID 61320048
Ethyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate
CID 61320049
Methyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 62873467
Methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 63924645
Ethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 63924839
5,5-Dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
CID 79947341
Methyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79947342
4,4-Dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
CID 79948238
Methyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79948239
Ethyl 4,4-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79948326
Methyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 79949298

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 79947432) is ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CSCC(C)(C)C1.
What is the InChIKey of ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is FPJNQDCIBUYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S/c1-4-18-9(17)11(16-6-12(13,14)15)5-10(2,3)7-19-8-11/h16H,4-8H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
ethyl 5,5-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 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is sourced from PubChem (CID 79947432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).