2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid

C11H16N2O3S — CID 55071164

IUPAC2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid
SMILESCCCCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-6-13-7-5-9(14)12-11(13)17-8-10(15)16/h5,7H,2-4,6,8H2,1H3,(H,15,16)
InChIKeyKEHIFSNPCKDBHR-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.61
Rot. Bonds7

About 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid

2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 55071164) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID55071164
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid
SMILESCCCCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C11H16N2O3S/c1-2-3-4-6-13-7-5-9(14)12-11(13)17-8-10(15)16/h5,7H,2-4,6,8H2,1H3,(H,15,16)
InChIKeyKEHIFSNPCKDBHR-UHFFFAOYSA-N
XLogP1.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid (CID 55071164) is 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid is CCCCCn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is KEHIFSNPCKDBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-4-6-13-7-5-9(14)12-11(13)17-8-10(15)16/h5,7H,2-4,6,8H2,1H3,(H,15,16).
What are the key properties of 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid?
2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1-pentylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 55071164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).