2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile

C9H13F3N2S — CID 79952041

IUPAC2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-7-8(5-13,3-2-4-15-7)14-6-9(10,11)12/h7,14H,2-4,6H2,1H3
InChIKeyMZCFQHPYLSWSFY-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.32
Rot. Bonds2

About 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile

2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile (PubChem CID 79952041) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
PubChem CID79952041
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-7-8(5-13,3-2-4-15-7)14-6-9(10,11)12/h7,14H,2-4,6H2,1H3
InChIKeyMZCFQHPYLSWSFY-UHFFFAOYSA-N
XLogP2.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile (CID 79952041) is 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile is CC1SCCCC1(C#N)NCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
The InChIKey is MZCFQHPYLSWSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-7-8(5-13,3-2-4-15-7)14-6-9(10,11)12/h7,14H,2-4,6H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile?
2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile has a molecular weight of 238.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile is sourced from PubChem (CID 79952041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).