3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile

C10H11F3N2S — CID 141377737

IUPAC3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile
SMILESCSC(C)C1=CC=C(C(F)(F)F)N(C#N)C1
InChIInChI=1S/C10H11F3N2S/c1-7(16-2)8-3-4-9(10(11,12)13)15(5-8)6-14/h3-4,7H,5H2,1-2H3
InChIKeyXLCTUKUJFWHFTF-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.91
Rot. Bonds2

About 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile

3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile (PubChem CID 141377737) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile.

Molecular Properties

Compound Name3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile
PubChem CID141377737
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile
SMILESCSC(C)C1=CC=C(C(F)(F)F)N(C#N)C1
InChIInChI=1S/C10H11F3N2S/c1-7(16-2)8-3-4-9(10(11,12)13)15(5-8)6-14/h3-4,7H,5H2,1-2H3
InChIKeyXLCTUKUJFWHFTF-UHFFFAOYSA-N
XLogP2.91
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile?
The IUPAC name of 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile (CID 141377737) is 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile.
What is the SMILES notation for 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile?
The canonical SMILES for 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile is CSC(C)C1=CC=C(C(F)(F)F)N(C#N)C1.
What is the InChIKey of 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile?
The InChIKey is XLCTUKUJFWHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-7(16-2)8-3-4-9(10(11,12)13)15(5-8)6-14/h3-4,7H,5H2,1-2H3.
What are the key properties of 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile?
3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile has a molecular weight of 248.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfanylethyl)-6-(trifluoromethyl)-2H-pyridine-1-carbonitrile is sourced from PubChem (CID 141377737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).