4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine

C18H17BrFNS — CID 11176380

IUPAC4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2ccc(F)cc2Br)c(C2=CCNCC2)c1
InChIInChI=1S/C18H17BrFNS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(20)11-16(18)19/h2-6,10-11,21H,7-9H2,1H3
InChIKeyDROZTWRQGIRTLE-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.42
Rot. Bonds3

About 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine

4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11176380) has the molecular formula C18H17BrFNS and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11176380
Molecular FormulaC18H17BrFNS
Molecular Weight378.31 g/mol
Exact Mass377.02
IUPAC Name4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2ccc(F)cc2Br)c(C2=CCNCC2)c1
InChIInChI=1S/C18H17BrFNS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(20)11-16(18)19/h2-6,10-11,21H,7-9H2,1H3
InChIKeyDROZTWRQGIRTLE-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(2-Fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11150709
4-[2-(3-Fluoro-2-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11174066
4-[2-(2,3-Difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11220838
4-[2-(2,4-Dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
CID 11222237
4-[2-(2,4-Dimethylphenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11232311
4-[2-(4-Bromo-2-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11245450
4-[2-(2,4-Difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11255586
4-[2-(4-Bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11292043
4-[2-(2-Fluoro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine
CID 11313084
4-[2-(2,4-Dimethylphenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine
CID 11335982
4-[2-(2-Bromo-4-fluorophenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
CID 11371959
4-[2-(2-Fluoro-4-methylphenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11381435

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine (CID 11176380) is 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine is Cc1ccc(Sc2ccc(F)cc2Br)c(C2=CCNCC2)c1.
What is the InChIKey of 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is DROZTWRQGIRTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(20)11-16(18)19/h2-6,10-11,21H,7-9H2,1H3.
What are the key properties of 4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
4-[2-(2-bromo-4-fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 378.31 g/mol, XLogP of 5.42, 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)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11176380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).