4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

C17H15BrFNS — CID 11371959

IUPAC4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1ccc(Sc2ccccc2C2=CCNCC2)c(Br)c1
InChIInChI=1S/C17H15BrFNS/c18-15-11-13(19)5-6-17(15)21-16-4-2-1-3-14(16)12-7-9-20-10-8-12/h1-7,11,20H,8-10H2
InChIKeyIWAIKGCEKLIXEL-UHFFFAOYSA-N
MW364.28 g/mol
LogP5.12
Rot. Bonds3

About 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11371959) has the molecular formula C17H15BrFNS and a molecular weight of 364.28 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11371959
Molecular FormulaC17H15BrFNS
Molecular Weight364.28 g/mol
Exact Mass363.01
IUPAC Name4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESFc1ccc(Sc2ccccc2C2=CCNCC2)c(Br)c1
InChIInChI=1S/C17H15BrFNS/c18-15-11-13(19)5-6-17(15)21-16-4-2-1-3-14(16)12-7-9-20-10-8-12/h1-7,11,20H,8-10H2
InChIKeyIWAIKGCEKLIXEL-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-Fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 9838789
4-[2-(2,4-Difluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11150838
4-[2-(3-Fluoro-2-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11174066
4-[2-(2-Bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11176380
4-(5-Fluoro-2-phenylsulfanylphenyl)-1,2,3,6-tetrahydropyridine
CID 11243121
4-[2-(4-Bromo-2-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11245450
4-[5-Fluoro-2-(4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11278091
4-[2-[2-(Trifluoromethyl)phenyl]sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11290595
4-[2-(4-Bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11292043
4-[5-Fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11312596
4-[2-(2,3-Difluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11335687
4-[2-(3-Fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11346677

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (CID 11371959) is 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is Fc1ccc(Sc2ccccc2C2=CCNCC2)c(Br)c1.
What is the InChIKey of 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is IWAIKGCEKLIXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNS/c18-15-11-13(19)5-6-17(15)21-16-4-2-1-3-14(16)12-7-9-20-10-8-12/h1-7,11,20H,8-10H2.
What are the key properties of 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 364.28 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11371959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).