methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate

C15H12F3NO2S — CID 166442900

IUPACmethyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(F)(F)F)c(-c2cc(C)ccn2)c1
InChIInChI=1S/C15H12F3NO2S/c1-9-5-6-19-12(7-9)11-8-10(14(20)21-2)3-4-13(11)22-15(16,17)18/h3-8H,1-2H3
InChIKeyRRYBAVVQOKCSBW-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.46
Rot. Bonds3

About methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate

methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate (PubChem CID 166442900) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate
PubChem CID166442900
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Namemethyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(F)(F)F)c(-c2cc(C)ccn2)c1
InChIInChI=1S/C15H12F3NO2S/c1-9-5-6-19-12(7-9)11-8-10(14(20)21-2)3-4-13(11)22-15(16,17)18/h3-8H,1-2H3
InChIKeyRRYBAVVQOKCSBW-UHFFFAOYSA-N
XLogP4.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate (CID 166442900) is methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate is COC(=O)c1ccc(SC(F)(F)F)c(-c2cc(C)ccn2)c1.
What is the InChIKey of methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is RRYBAVVQOKCSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-9-5-6-19-12(7-9)11-8-10(14(20)21-2)3-4-13(11)22-15(16,17)18/h3-8H,1-2H3.
What are the key properties of methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate?
methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 327.33 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2-pyridinyl)-4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 166442900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).