6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid

C12H8F3NO2S — CID 16779855

IUPAC6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCSc1ccc2ncc(C(=O)O)c(C(F)(F)F)c2c1
InChIInChI=1S/C12H8F3NO2S/c1-19-6-2-3-9-7(4-6)10(12(13,14)15)8(5-16-9)11(17)18/h2-5H,1H3,(H,17,18)
InChIKeyMRHXZSSJDHCVMR-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.67
Rot. Bonds2

About 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid

6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 16779855) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID16779855
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCSc1ccc2ncc(C(=O)O)c(C(F)(F)F)c2c1
InChIInChI=1S/C12H8F3NO2S/c1-19-6-2-3-9-7(4-6)10(12(13,14)15)8(5-16-9)11(17)18/h2-5H,1H3,(H,17,18)
InChIKeyMRHXZSSJDHCVMR-UHFFFAOYSA-N
XLogP3.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid (CID 16779855) is 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid is CSc1ccc2ncc(C(=O)O)c(C(F)(F)F)c2c1.
What is the InChIKey of 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is MRHXZSSJDHCVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-19-6-2-3-9-7(4-6)10(12(13,14)15)8(5-16-9)11(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 287.26 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-4-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 16779855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).