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

C7H7ClN2O3S — CID 114573940

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H7ClN2O3S/c8-5-6(13)9-3-10-7(5)14-2-1-4(11)12/h3H,1-2H2,(H,11,12)(H,9,10,13)
InChIKeyXCTANEOYLRHZFE-UHFFFAOYSA-N
MW234.66 g/mol
LogP0.99
Rot. Bonds4

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

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573940) has the molecular formula C7H7ClN2O3S and a molecular weight of 234.66 g/mol. Its IUPAC name is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573940
Molecular FormulaC7H7ClN2O3S
Molecular Weight234.66 g/mol
Exact Mass233.99
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H7ClN2O3S/c8-5-6(13)9-3-10-7(5)14-2-1-4(11)12/h3H,1-2H2,(H,11,12)(H,9,10,13)
InChIKeyXCTANEOYLRHZFE-UHFFFAOYSA-N
XLogP0.99
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573940) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is O=C(O)CCSc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is XCTANEOYLRHZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O3S/c8-5-6(13)9-3-10-7(5)14-2-1-4(11)12/h3H,1-2H2,(H,11,12)(H,9,10,13).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 234.66 g/mol, XLogP of 0.99, 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]propanoic acid is sourced from PubChem (CID 114573940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).