4-benzylsulfanyl-2-(trifluoromethyl)pyridine

C13H10F3NS — CID 86709992

IUPAC4-benzylsulfanyl-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(SCc2ccccc2)ccn1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)12-8-11(6-7-17-12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyOPQSYBIFUSDNTA-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.39
Rot. Bonds3

About 4-benzylsulfanyl-2-(trifluoromethyl)pyridine

4-benzylsulfanyl-2-(trifluoromethyl)pyridine (PubChem CID 86709992) has the molecular formula C13H10F3NS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(trifluoromethyl)pyridine
PubChem CID86709992
Molecular FormulaC13H10F3NS
Molecular Weight269.29 g/mol
Exact Mass269.05
IUPAC Name4-benzylsulfanyl-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cc(SCc2ccccc2)ccn1
InChIInChI=1S/C13H10F3NS/c14-13(15,16)12-8-11(6-7-17-12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyOPQSYBIFUSDNTA-UHFFFAOYSA-N
XLogP4.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(trifluoromethyl)pyridine?
The IUPAC name of 4-benzylsulfanyl-2-(trifluoromethyl)pyridine (CID 86709992) is 4-benzylsulfanyl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-benzylsulfanyl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 4-benzylsulfanyl-2-(trifluoromethyl)pyridine is FC(F)(F)c1cc(SCc2ccccc2)ccn1.
What is the InChIKey of 4-benzylsulfanyl-2-(trifluoromethyl)pyridine?
The InChIKey is OPQSYBIFUSDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NS/c14-13(15,16)12-8-11(6-7-17-12)18-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 4-benzylsulfanyl-2-(trifluoromethyl)pyridine?
4-benzylsulfanyl-2-(trifluoromethyl)pyridine has a molecular weight of 269.29 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 86709992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).