1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile

C8H11F3N2O2S — CID 63923261

IUPAC1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)5-13-7(4-12)2-1-3-16(14,15)6-7/h13H,1-3,5-6H2
InChIKeyANYGMEFYCGZNBF-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.61
Rot. Bonds2

About 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile

1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile (PubChem CID 63923261) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
PubChem CID63923261
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H11F3N2O2S/c9-8(10,11)5-13-7(4-12)2-1-3-16(14,15)6-7/h13H,1-3,5-6H2
InChIKeyANYGMEFYCGZNBF-UHFFFAOYSA-N
XLogP0.61
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
The IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile (CID 63923261) is 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile.
What is the SMILES notation for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
The canonical SMILES for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile is N#CC1(NCC(F)(F)F)CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
The InChIKey is ANYGMEFYCGZNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c9-8(10,11)5-13-7(4-12)2-1-3-16(14,15)6-7/h13H,1-3,5-6H2.
What are the key properties of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile has a molecular weight of 256.25 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile is sourced from PubChem (CID 63923261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).