2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C8H9ClN2O3S — CID 105354872

IUPAC2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc[nH]c(=O)c1Cl)C(=O)O
InChIInChI=1S/C8H9ClN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeySFXPIKURKAKKBF-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.38
Rot. Bonds4

About 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105354872) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105354872
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc[nH]c(=O)c1Cl)C(=O)O
InChIInChI=1S/C8H9ClN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeySFXPIKURKAKKBF-UHFFFAOYSA-N
XLogP1.38
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105354872) is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CCC(Sc1nc[nH]c(=O)c1Cl)C(=O)O.
What is the InChIKey of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is SFXPIKURKAKKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105354872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).