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

C16H12F3NOS — CID 89486244

IUPAC3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine
SMILESCCSc1cnccc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C16H12F3NOS/c1-2-22-15-9-20-6-5-12(15)14-8-10-7-11(16(17,18)19)3-4-13(10)21-14/h3-9H,2H2,1H3
InChIKeyNWJZBGUMOILIAP-UHFFFAOYSA-N
MW323.34 g/mol
LogP5.63
Rot. Bonds3

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

3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine (PubChem CID 89486244) has the molecular formula C16H12F3NOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine.

Molecular Properties

Compound Name3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine
PubChem CID89486244
Molecular FormulaC16H12F3NOS
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine
SMILESCCSc1cnccc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C16H12F3NOS/c1-2-22-15-9-20-6-5-12(15)14-8-10-7-11(16(17,18)19)3-4-13(10)21-14/h3-9H,2H2,1H3
InChIKeyNWJZBGUMOILIAP-UHFFFAOYSA-N
XLogP5.63
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.34
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
The IUPAC name of 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine (CID 89486244) is 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine.
What is the SMILES notation for 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
The canonical SMILES for 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine is CCSc1cnccc1-c1cc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
The InChIKey is NWJZBGUMOILIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NOS/c1-2-22-15-9-20-6-5-12(15)14-8-10-7-11(16(17,18)19)3-4-13(10)21-14/h3-9H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine?
3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine has a molecular weight of 323.34 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]pyridine is sourced from PubChem (CID 89486244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).