2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid

C11H16N2O3S — CID 62403638

IUPAC2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
SMILESCCCC(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-8(2)13-6-5-9(14)12-11(13)17-7-10(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyGSWCNWCWYMBTHD-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.78
Rot. Bonds6

About 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid

2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 62403638) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID62403638
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
SMILESCCCC(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-3-4-8(2)13-6-5-9(14)12-11(13)17-7-10(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyGSWCNWCWYMBTHD-UHFFFAOYSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid (CID 62403638) is 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid is CCCC(C)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is GSWCNWCWYMBTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-8(2)13-6-5-9(14)12-11(13)17-7-10(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid?
2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 62403638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).