2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C12H17F3N2O3S — CID 114489825

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CC1CS(=O)(=O)CCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)9-1-4-17(5-2-9)11(18)7-10-8-21(19,20)6-3-16-10/h1,10,16H,2-8H2
InChIKeyFPYUPTGCIKXULJ-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.48
Rot. Bonds2

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 114489825) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID114489825
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CC1CS(=O)(=O)CCN1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3S/c13-12(14,15)9-1-4-17(5-2-9)11(18)7-10-8-21(19,20)6-3-16-10/h1,10,16H,2-8H2
InChIKeyFPYUPTGCIKXULJ-UHFFFAOYSA-N
XLogP0.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 114489825) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CC1CS(=O)(=O)CCN1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is FPYUPTGCIKXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c13-12(14,15)9-1-4-17(5-2-9)11(18)7-10-8-21(19,20)6-3-16-10/h1,10,16H,2-8H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 326.34 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 114489825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).