4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

C20H20F3NS — CID 11222237

IUPAC4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2=CCNCC2)c(C)c1
InChIInChI=1S/C20H20F3NS/c1-13-3-5-18(14(2)11-13)25-19-6-4-16(20(21,22)23)12-17(19)15-7-9-24-10-8-15/h3-7,11-12,24H,8-10H2,1-2H3
InChIKeyMHQSJTPUHOWIIZ-UHFFFAOYSA-N
MW363.45 g/mol
LogP5.85
Rot. Bonds3

About 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine

4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 11222237) has the molecular formula C20H20F3NS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
PubChem CID11222237
Molecular FormulaC20H20F3NS
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C2=CCNCC2)c(C)c1
InChIInChI=1S/C20H20F3NS/c1-13-3-5-18(14(2)11-13)25-19-6-4-16(20(21,22)23)12-17(19)15-7-9-24-10-8-15/h3-7,11-12,24H,8-10H2,1-2H3
InChIKeyMHQSJTPUHOWIIZ-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.45
LogP ≤ 55.85
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-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine (CID 11222237) is 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine is Cc1ccc(Sc2ccc(C(F)(F)F)cc2C2=CCNCC2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is MHQSJTPUHOWIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NS/c1-13-3-5-18(14(2)11-13)25-19-6-4-16(20(21,22)23)12-17(19)15-7-9-24-10-8-15/h3-7,11-12,24H,8-10H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine?
4-[2-(2,4-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 363.45 g/mol, XLogP of 5.85, 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-dimethylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 11222237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).