methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate

C15H12F3NO2S — CID 15767064

IUPACmethyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1SCc1ccccc1
InChIInChI=1S/C15H12F3NO2S/c1-21-14(20)11-7-8-12(15(16,17)18)19-13(11)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHCTYMKZFXATMDG-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 15767064) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID15767064
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Namemethyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1SCc1ccccc1
InChIInChI=1S/C15H12F3NO2S/c1-21-14(20)11-7-8-12(15(16,17)18)19-13(11)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHCTYMKZFXATMDG-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 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 15767064) is methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1SCc1ccccc1.
What is the InChIKey of methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is HCTYMKZFXATMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c1-21-14(20)11-7-8-12(15(16,17)18)19-13(11)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate 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 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 15767064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).