3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine

C15H10F3NOS — CID 89485502

IUPAC3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine
SMILESCSc1cnccc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H10F3NOS/c1-21-14-8-19-5-4-11(14)13-7-9-6-10(15(16,17)18)2-3-12(9)20-13/h2-8H,1H3
InChIKeyODUDOHSFFYPWNQ-UHFFFAOYSA-N
MW309.31 g/mol
LogP5.24
Rot. Bonds2

About 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine

3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine (PubChem CID 89485502) has the molecular formula C15H10F3NOS and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine.

Molecular Properties

Compound Name3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine
PubChem CID89485502
Molecular FormulaC15H10F3NOS
Molecular Weight309.31 g/mol
Exact Mass309.04
IUPAC Name3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine
SMILESCSc1cnccc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C15H10F3NOS/c1-21-14-8-19-5-4-11(14)13-7-9-6-10(15(16,17)18)2-3-12(9)20-13/h2-8H,1H3
InChIKeyODUDOHSFFYPWNQ-UHFFFAOYSA-N
XLogP5.24
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.31
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
The IUPAC name of 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine (CID 89485502) is 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine.
What is the SMILES notation for 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
The canonical SMILES for 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine is CSc1cnccc1-c1cc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
The InChIKey is ODUDOHSFFYPWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NOS/c1-21-14-8-19-5-4-11(14)13-7-9-6-10(15(16,17)18)2-3-12(9)20-13/h2-8H,1H3.
What are the key properties of 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine has a molecular weight of 309.31 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine is sourced from PubChem (CID 89485502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).