methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate

C15H12F3NO2S — CID 2741525

IUPACmethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H12F3NO2S/c1-21-14(20)11-4-2-10(3-5-11)9-22-13-7-6-12(8-19-13)15(16,17)18/h2-8H,9H2,1H3
InChIKeyOZRKEDWMOJCTIL-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.18
Rot. Bonds4

About methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate

methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate (PubChem CID 2741525) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate
PubChem CID2741525
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Namemethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H12F3NO2S/c1-21-14(20)11-4-2-10(3-5-11)9-22-13-7-6-12(8-19-13)15(16,17)18/h2-8H,9H2,1H3
InChIKeyOZRKEDWMOJCTIL-UHFFFAOYSA-N
XLogP4.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate (CID 2741525) is methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate?
The InChIKey is OZRKEDWMOJCTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-21-14(20)11-4-2-10(3-5-11)9-22-13-7-6-12(8-19-13)15(16,17)18/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate?
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate has a molecular weight of 327.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2741525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).