1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C8H13F3N2O3S — CID 78958303

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)6-12-5-7(14)13-1-3-17(15,16)4-2-13/h12H,1-6H2
InChIKeyISYYMFOYQKESTR-UHFFFAOYSA-N
MW274.26 g/mol
LogP-0.60
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 78958303) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID78958303
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESO=C(CNCC(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)6-12-5-7(14)13-1-3-17(15,16)4-2-13/h12H,1-6H2
InChIKeyISYYMFOYQKESTR-UHFFFAOYSA-N
XLogP-0.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 78958303) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone is O=C(CNCC(F)(F)F)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is ISYYMFOYQKESTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c9-8(10,11)6-12-5-7(14)13-1-3-17(15,16)4-2-13/h12H,1-6H2.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 274.26 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 78958303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).