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

C11H18F3NO2S — CID 79951045

IUPACethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCSC1C
InChIInChI=1S/C11H18F3NO2S/c1-3-17-9(16)10(15-7-11(12,13)14)5-4-6-18-8(10)2/h8,15H,3-7H2,1-2H3
InChIKeyYYVTZHGFCAFXMG-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.36
Rot. Bonds4

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

ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (PubChem CID 79951045) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
PubChem CID79951045
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Nameethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCSC1C
InChIInChI=1S/C11H18F3NO2S/c1-3-17-9(16)10(15-7-11(12,13)14)5-4-6-18-8(10)2/h8,15H,3-7H2,1-2H3
InChIKeyYYVTZHGFCAFXMG-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The IUPAC name of ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate (CID 79951045) is ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCCSC1C.
What is the InChIKey of ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
The InChIKey is YYVTZHGFCAFXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-3-17-9(16)10(15-7-11(12,13)14)5-4-6-18-8(10)2/h8,15H,3-7H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate?
ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate is sourced from PubChem (CID 79951045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).