3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine

C7H5ClF3NS — CID 118248030

IUPAC3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine
SMILESCSc1ccnc(C(F)(F)F)c1Cl
InChIInChI=1S/C7H5ClF3NS/c1-13-4-2-3-12-6(5(4)8)7(9,10)11/h2-3H,1H3
InChIKeyTXOOTJCDOUEQGH-UHFFFAOYSA-N
MW227.64 g/mol
LogP3.48
Rot. Bonds1

About 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine

3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine (PubChem CID 118248030) has the molecular formula C7H5ClF3NS and a molecular weight of 227.64 g/mol. Its IUPAC name is 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine
PubChem CID118248030
Molecular FormulaC7H5ClF3NS
Molecular Weight227.64 g/mol
Exact Mass226.98
IUPAC Name3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine
SMILESCSc1ccnc(C(F)(F)F)c1Cl
InChIInChI=1S/C7H5ClF3NS/c1-13-4-2-3-12-6(5(4)8)7(9,10)11/h2-3H,1H3
InChIKeyTXOOTJCDOUEQGH-UHFFFAOYSA-N
XLogP3.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine (CID 118248030) is 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine is CSc1ccnc(C(F)(F)F)c1Cl.
What is the InChIKey of 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine?
The InChIKey is TXOOTJCDOUEQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NS/c1-13-4-2-3-12-6(5(4)8)7(9,10)11/h2-3H,1H3.
What are the key properties of 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine?
3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine has a molecular weight of 227.64 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfanyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 118248030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).