3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C8H9ClN2O3S — CID 114574095

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClN2O3S/c1-4(2-5(12)13)15-8-6(9)7(14)10-3-11-8/h3-4H,2H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyGGADKLFXYOKBOM-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.38
Rot. Bonds4

About 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574095) has the molecular formula C8H9ClN2O3S and a molecular weight of 248.69 g/mol. Its IUPAC name is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574095
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClN2O3S/c1-4(2-5(12)13)15-8-6(9)7(14)10-3-11-8/h3-4H,2H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyGGADKLFXYOKBOM-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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Related Compounds

2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354805
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354872
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354910
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354985
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355059
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355162
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573940
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573950
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573960
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574063
2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 114574072

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574095) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is GGADKLFXYOKBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c1-4(2-5(12)13)15-8-6(9)7(14)10-3-11-8/h3-4H,2H2,1H3,(H,12,13)(H,10,11,14).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(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 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114574095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).