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

C8H9IN2O3S — CID 114574068

IUPAC3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C8H9IN2O3S/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)
InChIKeyCBCDWCCRMSSJMP-UHFFFAOYSA-N
MW340.14 g/mol
LogP1.19
Rot. Bonds4

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

3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114574068) has the molecular formula C8H9IN2O3S and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID114574068
Molecular FormulaC8H9IN2O3S
Molecular Weight340.14 g/mol
Exact Mass339.94
IUPAC Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C8H9IN2O3S/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)
InChIKeyCBCDWCCRMSSJMP-UHFFFAOYSA-N
XLogP1.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (CID 114574068) is 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is CC(CSc1nc[nH]c(=O)c1I)C(=O)O.
What is the InChIKey of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is CBCDWCCRMSSJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3S/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-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 340.14 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 114574068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).