2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C14H10F3NO2S — CID 67912405

IUPAC2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1SCc1ccccc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)11-7-6-10(13(19)20)12(18-11)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20)
InChIKeyCRYNWMHUFODPIJ-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.09
Rot. Bonds4

About 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 67912405) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID67912405
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1SCc1ccccc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)11-7-6-10(13(19)20)12(18-11)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20)
InChIKeyCRYNWMHUFODPIJ-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 67912405) is 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CRYNWMHUFODPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)11-7-6-10(13(19)20)12(18-11)21-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20).
What are the key properties of 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 67912405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).