ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate

C9H14F3NO2S — CID 60997524

IUPACethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCSC1
InChIInChI=1S/C9H14F3NO2S/c1-2-15-7(14)8(3-4-16-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyYDYWJNAAZIISTK-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.58
Rot. Bonds4

About ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate

ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (PubChem CID 60997524) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
PubChem CID60997524
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Nameethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCSC1
InChIInChI=1S/C9H14F3NO2S/c1-2-15-7(14)8(3-4-16-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3
InChIKeyYDYWJNAAZIISTK-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate (CID 60997524) is ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCSC1.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
The InChIKey is YDYWJNAAZIISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-2-15-7(14)8(3-4-16-6-8)13-5-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate?
ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate has a molecular weight of 257.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate is sourced from PubChem (CID 60997524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).