4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

C18H18FNS — CID 11312596

IUPAC4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1cccc(Sc2ccc(F)cc2C2=CCNCC2)c1
InChIInChI=1S/C18H18FNS/c1-13-3-2-4-16(11-13)21-18-6-5-15(19)12-17(18)14-7-9-20-10-8-14/h2-7,11-12,20H,8-10H2,1H3
InChIKeyYRLHHXMJCNCMLO-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.66
Rot. Bonds3

About 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine

4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11312596) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11312596
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC Name4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1cccc(Sc2ccc(F)cc2C2=CCNCC2)c1
InChIInChI=1S/C18H18FNS/c1-13-3-2-4-16(11-13)21-18-6-5-15(19)12-17(18)14-7-9-20-10-8-14/h2-7,11-12,20H,8-10H2,1H3
InChIKeyYRLHHXMJCNCMLO-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine (CID 11312596) is 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is Cc1cccc(Sc2ccc(F)cc2C2=CCNCC2)c1.
What is the InChIKey of 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is YRLHHXMJCNCMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNS/c1-13-3-2-4-16(11-13)21-18-6-5-15(19)12-17(18)14-7-9-20-10-8-14/h2-7,11-12,20H,8-10H2,1H3.
What are the key properties of 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine?
4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 299.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(3-methylphenyl)sulfanylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11312596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).