2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

C11H9F3N2O2S — CID 53269873

IUPAC2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(SC(C)C(=O)O)c1C#N
InChIInChI=1S/C11H9F3N2O2S/c1-5-3-8(11(12,13)14)16-9(7(5)4-15)19-6(2)10(17)18/h3,6H,1-2H3,(H,17,18)
InChIKeyXDFVPYLJJPWKHE-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.85
Rot. Bonds3

About 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 53269873) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID53269873
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCc1cc(C(F)(F)F)nc(SC(C)C(=O)O)c1C#N
InChIInChI=1S/C11H9F3N2O2S/c1-5-3-8(11(12,13)14)16-9(7(5)4-15)19-6(2)10(17)18/h3,6H,1-2H3,(H,17,18)
InChIKeyXDFVPYLJJPWKHE-UHFFFAOYSA-N
XLogP2.85
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 53269873) is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is Cc1cc(C(F)(F)F)nc(SC(C)C(=O)O)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is XDFVPYLJJPWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c1-5-3-8(11(12,13)14)16-9(7(5)4-15)19-6(2)10(17)18/h3,6H,1-2H3,(H,17,18).
What are the key properties of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 290.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 53269873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).