1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone

C8H12F3NO3S2 — CID 66375845

IUPAC1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S2/c1-2-17(14,15)6-5-16-4-3-12(6)7(13)8(9,10)11/h6H,2-5H2,1H3
InChIKeySNKNHVXAIFRRDF-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.88
Rot. Bonds2

About 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone

1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 66375845) has the molecular formula C8H12F3NO3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
PubChem CID66375845
Molecular FormulaC8H12F3NO3S2
Molecular Weight291.32 g/mol
Exact Mass291.02
IUPAC Name1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3S2/c1-2-17(14,15)6-5-16-4-3-12(6)7(13)8(9,10)11/h6H,2-5H2,1H3
InChIKeySNKNHVXAIFRRDF-UHFFFAOYSA-N
XLogP0.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone (CID 66375845) is 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone is CCS(=O)(=O)C1CSCCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is SNKNHVXAIFRRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S2/c1-2-17(14,15)6-5-16-4-3-12(6)7(13)8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 291.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 66375845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).