6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

C10H12F3NS — CID 106517832

IUPAC6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCC(C)Cc1cc(C(F)(F)F)cc(=S)[nH]1
InChIInChI=1S/C10H12F3NS/c1-6(2)3-8-4-7(10(11,12)13)5-9(15)14-8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyORVPLYYAPORELW-UHFFFAOYSA-N
MW235.27 g/mol
LogP3.96
Rot. Bonds2

About 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione

6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 106517832) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID106517832
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCC(C)Cc1cc(C(F)(F)F)cc(=S)[nH]1
InChIInChI=1S/C10H12F3NS/c1-6(2)3-8-4-7(10(11,12)13)5-9(15)14-8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyORVPLYYAPORELW-UHFFFAOYSA-N
XLogP3.96
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 106517832) is 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is CC(C)Cc1cc(C(F)(F)F)cc(=S)[nH]1.
What is the InChIKey of 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is ORVPLYYAPORELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-6(2)3-8-4-7(10(11,12)13)5-9(15)14-8/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione?
6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 235.27 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 106517832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).