2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine

C15H14F3NO2S2 — CID 2820397

IUPAC2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(S(=O)(=O)CCSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H14F3NO2S2/c1-11-2-5-13(6-3-11)23(20,21)9-8-22-14-7-4-12(10-19-14)15(16,17)18/h2-7,10H,8-9H2,1H3
InChIKeyXACGETYKXIFOAE-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.97
Rot. Bonds5

About 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine

2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 2820397) has the molecular formula C15H14F3NO2S2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID2820397
Molecular FormulaC15H14F3NO2S2
Molecular Weight361.41 g/mol
Exact Mass361.04
IUPAC Name2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESCc1ccc(S(=O)(=O)CCSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H14F3NO2S2/c1-11-2-5-13(6-3-11)23(20,21)9-8-22-14-7-4-12(10-19-14)15(16,17)18/h2-7,10H,8-9H2,1H3
InChIKeyXACGETYKXIFOAE-UHFFFAOYSA-N
XLogP3.97
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine (CID 2820397) is 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine is Cc1ccc(S(=O)(=O)CCSc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is XACGETYKXIFOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S2/c1-11-2-5-13(6-3-11)23(20,21)9-8-22-14-7-4-12(10-19-14)15(16,17)18/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 361.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2820397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).