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

C18H17F2NS — CID 11255586

IUPAC4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2ccc(F)cc2F)c(C2=CCNCC2)c1
InChIInChI=1S/C18H17F2NS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(19)11-16(18)20/h2-6,10-11,21H,7-9H2,1H3
InChIKeyLBBLLPSDLBYGQK-UHFFFAOYSA-N
MW317.40 g/mol
LogP4.80
Rot. Bonds3

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

4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11255586) has the molecular formula C18H17F2NS and a molecular weight of 317.40 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11255586
Molecular FormulaC18H17F2NS
Molecular Weight317.40 g/mol
Exact Mass317.10
IUPAC Name4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2ccc(F)cc2F)c(C2=CCNCC2)c1
InChIInChI=1S/C18H17F2NS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(19)11-16(18)20/h2-6,10-11,21H,7-9H2,1H3
InChIKeyLBBLLPSDLBYGQK-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine (CID 11255586) is 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine is Cc1ccc(Sc2ccc(F)cc2F)c(C2=CCNCC2)c1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is LBBLLPSDLBYGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NS/c1-12-2-4-17(15(10-12)13-6-8-21-9-7-13)22-18-5-3-14(19)11-16(18)20/h2-6,10-11,21H,7-9H2,1H3.
What are the key properties of 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine?
4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 317.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11255586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).