5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C12H14BrNO4S — CID 116686660

IUPAC5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-12(2,3)18-9(15)6-19-10-8(11(16)17)4-7(13)5-14-10/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyWGVXLHUMYXGHQH-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.98
Rot. Bonds4

About 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 116686660) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID116686660
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)CSc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-12(2,3)18-9(15)6-19-10-8(11(16)17)4-7(13)5-14-10/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyWGVXLHUMYXGHQH-UHFFFAOYSA-N
XLogP2.98
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 116686660) is 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CC(C)(C)OC(=O)CSc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is WGVXLHUMYXGHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-12(2,3)18-9(15)6-19-10-8(11(16)17)4-7(13)5-14-10/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 116686660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).