5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine

C13H15F2NS — CID 114270092

IUPAC5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine
SMILESCC1=C(c2ccc(SC(F)F)cc2)CNCC1
InChIInChI=1S/C13H15F2NS/c1-9-6-7-16-8-12(9)10-2-4-11(5-3-10)17-13(14)15/h2-5,13,16H,6-8H2,1H3
InChIKeyJPOLFMBDSZTNTM-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.77
Rot. Bonds3

About 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine

5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine (PubChem CID 114270092) has the molecular formula C13H15F2NS and a molecular weight of 255.33 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine
PubChem CID114270092
Molecular FormulaC13H15F2NS
Molecular Weight255.33 g/mol
Exact Mass255.09
IUPAC Name5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine
SMILESCC1=C(c2ccc(SC(F)F)cc2)CNCC1
InChIInChI=1S/C13H15F2NS/c1-9-6-7-16-8-12(9)10-2-4-11(5-3-10)17-13(14)15/h2-5,13,16H,6-8H2,1H3
InChIKeyJPOLFMBDSZTNTM-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine (CID 114270092) is 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine is CC1=C(c2ccc(SC(F)F)cc2)CNCC1.
What is the InChIKey of 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine?
The InChIKey is JPOLFMBDSZTNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NS/c1-9-6-7-16-8-12(9)10-2-4-11(5-3-10)17-13(14)15/h2-5,13,16H,6-8H2,1H3.
What are the key properties of 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine?
5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine has a molecular weight of 255.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfanyl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114270092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).