ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate

C10H16F3NO2S — CID 107133067

IUPACethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C10H16F3NO2S/c1-2-16-9(15)8(7-3-4-17-5-7)14-6-10(11,12)13/h7-8,14H,2-6H2,1H3
InChIKeyTXQJXVUQWMPXSH-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.82
Rot. Bonds5

About ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 107133067) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID107133067
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Nameethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C10H16F3NO2S/c1-2-16-9(15)8(7-3-4-17-5-7)14-6-10(11,12)13/h7-8,14H,2-6H2,1H3
InChIKeyTXQJXVUQWMPXSH-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88770010
[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782365
sodium;[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl] (2S)-pyrrolidine-2-carboxylate;hydride
CID 173442598
Ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 55129551
Ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 60997524
Ethyl 4-(2,2,2-trifluoroethylamino)thiane-4-carboxylate
CID 61320049
Ethyl 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79947432
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
Ethyl 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 79949299
Ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 79951045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 107133067) is ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)C1CCSC1.
What is the InChIKey of ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is TXQJXVUQWMPXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-2-16-9(15)8(7-3-4-17-5-7)14-6-10(11,12)13/h7-8,14H,2-6H2,1H3.
What are the key properties of ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 271.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 107133067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).