1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C10H17F3N2O3S2 — CID 79261285

IUPAC1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S2/c1-2-20(17,18)9-6-19-4-3-15(9)8(16)5-14-7-10(11,12)13/h9,14H,2-7H2,1H3
InChIKeyXWTONEKYDBLARK-UHFFFAOYSA-N
MW334.39 g/mol
LogP0.47
Rot. Bonds5

About 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 79261285) has the molecular formula C10H17F3N2O3S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID79261285
Molecular FormulaC10H17F3N2O3S2
Molecular Weight334.39 g/mol
Exact Mass334.06
IUPAC Name1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S2/c1-2-20(17,18)9-6-19-4-3-15(9)8(16)5-14-7-10(11,12)13/h9,14H,2-7H2,1H3
InChIKeyXWTONEKYDBLARK-UHFFFAOYSA-N
XLogP0.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 79261285) is 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone is CCS(=O)(=O)C1CSCCN1C(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is XWTONEKYDBLARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S2/c1-2-20(17,18)9-6-19-4-3-15(9)8(16)5-14-7-10(11,12)13/h9,14H,2-7H2,1H3.
What are the key properties of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 334.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 79261285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).