2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine

C15H12F6N2OS — CID 122467217

IUPAC2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine
SMILESCCSc1cccnc1-c1ccc(OC(F)(F)C(F)C(F)(F)F)cn1
InChIInChI=1S/C15H12F6N2OS/c1-2-25-11-4-3-7-22-12(11)10-6-5-9(8-23-10)24-15(20,21)13(16)14(17,18)19/h3-8,13H,2H2,1H3
InChIKeyMBUFMWXLLVAESU-UHFFFAOYSA-N
MW382.33 g/mol
LogP5.13
Rot. Bonds6

About 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine

2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine (PubChem CID 122467217) has the molecular formula C15H12F6N2OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine
PubChem CID122467217
Molecular FormulaC15H12F6N2OS
Molecular Weight382.33 g/mol
Exact Mass382.06
IUPAC Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine
SMILESCCSc1cccnc1-c1ccc(OC(F)(F)C(F)C(F)(F)F)cn1
InChIInChI=1S/C15H12F6N2OS/c1-2-25-11-4-3-7-22-12(11)10-6-5-9(8-23-10)24-15(20,21)13(16)14(17,18)19/h3-8,13H,2H2,1H3
InChIKeyMBUFMWXLLVAESU-UHFFFAOYSA-N
XLogP5.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine?
The IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine (CID 122467217) is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine.
What is the SMILES notation for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine?
The canonical SMILES for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine is CCSc1cccnc1-c1ccc(OC(F)(F)C(F)C(F)(F)F)cn1.
What is the InChIKey of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine?
The InChIKey is MBUFMWXLLVAESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2OS/c1-2-25-11-4-3-7-22-12(11)10-6-5-9(8-23-10)24-15(20,21)13(16)14(17,18)19/h3-8,13H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine?
2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine has a molecular weight of 382.33 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,3,3,3-hexafluoropropoxy)pyridine is sourced from PubChem (CID 122467217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).