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

C10H16F3NO2S — CID 55129551

IUPACethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C10H16F3NO2S/c1-2-16-8(15)9(4-3-5-17-7-9)14-6-10(11,12)13/h14H,2-7H2,1H3
InChIKeyXIRXYGVJNLWNBT-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.97
Rot. Bonds4

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

ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 55129551) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID55129551
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Nameethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C10H16F3NO2S/c1-2-16-8(15)9(4-3-5-17-7-9)14-6-10(11,12)13/h14H,2-7H2,1H3
InChIKeyXIRXYGVJNLWNBT-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.97
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)thiane-3-carboxylate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 55129551) is ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCCSC1.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is XIRXYGVJNLWNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-2-16-8(15)9(4-3-5-17-7-9)14-6-10(11,12)13/h14H,2-7H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 1.97, 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)thiane-3-carboxylate is sourced from PubChem (CID 55129551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).