3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione

C11H3F6NS — CID 133088664

IUPAC3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione
SMILESFc1c(F)c(F)c(-c2c[nH]c(=S)c(F)c2)c(F)c1F
InChIInChI=1S/C11H3F6NS/c12-4-1-3(2-18-11(4)19)5-6(13)8(15)10(17)9(16)7(5)14/h1-2H,(H,18,19)
InChIKeyMCAOHFMYYHPMNY-UHFFFAOYSA-N
MW295.21 g/mol
LogP4.25
Rot. Bonds1

About 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione

3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione (PubChem CID 133088664) has the molecular formula C11H3F6NS and a molecular weight of 295.21 g/mol. Its IUPAC name is 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione
PubChem CID133088664
Molecular FormulaC11H3F6NS
Molecular Weight295.21 g/mol
Exact Mass294.99
IUPAC Name3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione
SMILESFc1c(F)c(F)c(-c2c[nH]c(=S)c(F)c2)c(F)c1F
InChIInChI=1S/C11H3F6NS/c12-4-1-3(2-18-11(4)19)5-6(13)8(15)10(17)9(16)7(5)14/h1-2H,(H,18,19)
InChIKeyMCAOHFMYYHPMNY-UHFFFAOYSA-N
XLogP4.25
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione?
The IUPAC name of 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione (CID 133088664) is 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione?
The canonical SMILES for 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione is Fc1c(F)c(F)c(-c2c[nH]c(=S)c(F)c2)c(F)c1F.
What is the InChIKey of 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione?
The InChIKey is MCAOHFMYYHPMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F6NS/c12-4-1-3(2-18-11(4)19)5-6(13)8(15)10(17)9(16)7(5)14/h1-2H,(H,18,19).
What are the key properties of 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione?
3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione has a molecular weight of 295.21 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-2-thione is sourced from PubChem (CID 133088664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).