3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

C8H9ClN2O3S — CID 114574063

IUPAC3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nc[nH]c(=O)c1Cl)C(=O)O
InChIInChI=1S/C8H9ClN2O3S/c1-4(8(13)14)2-15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyFQSOTMCVNKCBDE-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.24
Rot. Bonds4

About 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114574063) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID114574063
Molecular FormulaC8H9ClN2O3S
Molecular Weight248.69 g/mol
Exact Mass248.00
IUPAC Name3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nc[nH]c(=O)c1Cl)C(=O)O
InChIInChI=1S/C8H9ClN2O3S/c1-4(8(13)14)2-15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyFQSOTMCVNKCBDE-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (CID 114574063) is 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is CC(CSc1nc[nH]c(=O)c1Cl)C(=O)O.
What is the InChIKey of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is FQSOTMCVNKCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3S/c1-4(8(13)14)2-15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 248.69 g/mol, XLogP of 1.24, 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]-2-methylpropanoic acid is sourced from PubChem (CID 114574063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).