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

C8H6F3NO2S — CID 18755552

IUPAC2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C8H6F3NO2S/c1-15-6-4(7(13)14)2-3-5(12-6)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKeyXXGZRIMINAUIQA-UHFFFAOYSA-N
MW237.20 g/mol
LogP2.52
Rot. Bonds2

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

2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 18755552) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID18755552
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCSc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C8H6F3NO2S/c1-15-6-4(7(13)14)2-3-5(12-6)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKeyXXGZRIMINAUIQA-UHFFFAOYSA-N
XLogP2.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 18755552) is 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is CSc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is XXGZRIMINAUIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c1-15-6-4(7(13)14)2-3-5(12-6)8(9,10)11/h2-3H,1H3,(H,13,14).
What are the key properties of 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 237.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 18755552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).