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

C15H16N2O2S — CID 54767894

IUPAC2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/C15H16N2O2S/c1-10-4-5-11(8-17-10)12-9-16-7-6-13(12)20-15(2,3)14(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyVIYUZHQYRHBEDZ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.41
Rot. Bonds4

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

2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 54767894) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID54767894
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/C15H16N2O2S/c1-10-4-5-11(8-17-10)12-9-16-7-6-13(12)20-15(2,3)14(18)19/h4-9H,1-3H3,(H,18,19)
InChIKeyVIYUZHQYRHBEDZ-UHFFFAOYSA-N
XLogP3.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 54767894) is 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid is Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1.
What is the InChIKey of 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is VIYUZHQYRHBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-4-5-11(8-17-10)12-9-16-7-6-13(12)20-15(2,3)14(18)19/h4-9H,1-3H3,(H,18,19).
What are the key properties of 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid?
2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 54767894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).