3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

C15H14F3NO4S2 — CID 18797518

IUPAC3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1cccc(-c2ncc(C(F)(F)F)cc2OCCSO)c1
InChIInChI=1S/C15H14F3NO4S2/c1-25(21,22)12-4-2-3-10(7-12)14-13(23-5-6-24-20)8-11(9-19-14)15(16,17)18/h2-4,7-9,20H,5-6H2,1H3
InChIKeyREXGQPQOHAMZAO-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.76
Rot. Bonds6

About 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine

3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 18797518) has the molecular formula C15H14F3NO4S2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
PubChem CID18797518
Molecular FormulaC15H14F3NO4S2
Molecular Weight393.41 g/mol
Exact Mass393.03
IUPAC Name3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)c1cccc(-c2ncc(C(F)(F)F)cc2OCCSO)c1
InChIInChI=1S/C15H14F3NO4S2/c1-25(21,22)12-4-2-3-10(7-12)14-13(23-5-6-24-20)8-11(9-19-14)15(16,17)18/h2-4,7-9,20H,5-6H2,1H3
InChIKeyREXGQPQOHAMZAO-UHFFFAOYSA-N
XLogP3.76
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine (CID 18797518) is 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is CS(=O)(=O)c1cccc(-c2ncc(C(F)(F)F)cc2OCCSO)c1.
What is the InChIKey of 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is REXGQPQOHAMZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4S2/c1-25(21,22)12-4-2-3-10(7-12)14-13(23-5-6-24-20)8-11(9-19-14)15(16,17)18/h2-4,7-9,20H,5-6H2,1H3.
What are the key properties of 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine?
3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 393.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxysulfanylethoxy)-2-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 18797518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).