2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine

C14H12F3NO2S2 — CID 2820396

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C14H12F3NO2S2/c15-14(16,17)11-6-7-13(18-10-11)21-8-9-22(19,20)12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyFYOXHNAEMBJQEB-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine

2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 2820396) has the molecular formula C14H12F3NO2S2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID2820396
Molecular FormulaC14H12F3NO2S2
Molecular Weight347.38 g/mol
Exact Mass347.03
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine
SMILESO=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIInChI=1S/C14H12F3NO2S2/c15-14(16,17)11-6-7-13(18-10-11)21-8-9-22(19,20)12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyFYOXHNAEMBJQEB-UHFFFAOYSA-N
XLogP3.67
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine (CID 2820396) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine is O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is FYOXHNAEMBJQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S2/c15-14(16,17)11-6-7-13(18-10-11)21-8-9-22(19,20)12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine?
2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 347.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2820396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).