2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine

C13H9ClF3NS — CID 2744976

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClF3NS/c14-10-5-3-9(4-6-10)8-19-12-11(13(15,16)17)2-1-7-18-12/h1-7H,8H2
InChIKeyLLEBFTHWMAKLMS-UHFFFAOYSA-N
MW303.74 g/mol
LogP5.05
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine

2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine (PubChem CID 2744976) has the molecular formula C13H9ClF3NS and a molecular weight of 303.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine
PubChem CID2744976
Molecular FormulaC13H9ClF3NS
Molecular Weight303.74 g/mol
Exact Mass303.01
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H9ClF3NS/c14-10-5-3-9(4-6-10)8-19-12-11(13(15,16)17)2-1-7-18-12/h1-7H,8H2
InChIKeyLLEBFTHWMAKLMS-UHFFFAOYSA-N
XLogP5.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.74
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine (CID 2744976) is 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine is FC(F)(F)c1cccnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine?
The InChIKey is LLEBFTHWMAKLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NS/c14-10-5-3-9(4-6-10)8-19-12-11(13(15,16)17)2-1-7-18-12/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine?
2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine has a molecular weight of 303.74 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 2744976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).