3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C9H12N2O3S — CID 114573938

IUPAC3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCCc1nc(SCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-2-6-10-7(12)5-8(11-6)15-4-3-9(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeySZOZEGXLGUQVAM-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.90
Rot. Bonds5

About 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573938) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573938
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESCCc1nc(SCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-2-6-10-7(12)5-8(11-6)15-4-3-9(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeySZOZEGXLGUQVAM-UHFFFAOYSA-N
XLogP0.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573938) is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is CCc1nc(SCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is SZOZEGXLGUQVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-6-10-7(12)5-8(11-6)15-4-3-9(13)14/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114573938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).