5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile

C8H11F3N2S — CID 79950718

IUPAC5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile
SMILESCC1CC(C#N)(NCC(F)(F)F)CS1
InChIInChI=1S/C8H11F3N2S/c1-6-2-7(3-12,5-14-6)13-4-8(9,10)11/h6,13H,2,4-5H2,1H3
InChIKeyRCRSDJGQOBDJOK-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.93
Rot. Bonds2

About 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile

5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile (PubChem CID 79950718) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile
PubChem CID79950718
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile
SMILESCC1CC(C#N)(NCC(F)(F)F)CS1
InChIInChI=1S/C8H11F3N2S/c1-6-2-7(3-12,5-14-6)13-4-8(9,10)11/h6,13H,2,4-5H2,1H3
InChIKeyRCRSDJGQOBDJOK-UHFFFAOYSA-N
XLogP1.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
The IUPAC name of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile (CID 79950718) is 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile.
What is the SMILES notation for 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
The canonical SMILES for 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile is CC1CC(C#N)(NCC(F)(F)F)CS1.
What is the InChIKey of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
The InChIKey is RCRSDJGQOBDJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-6-2-7(3-12,5-14-6)13-4-8(9,10)11/h6,13H,2,4-5H2,1H3.
What are the key properties of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile?
5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile has a molecular weight of 224.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile is sourced from PubChem (CID 79950718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).