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

C8H9IN2O3S — CID 114574100

IUPAC3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H9IN2O3S/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)
InChIKeyVNCZORIKGYBOSH-UHFFFAOYSA-N
MW340.14 g/mol
LogP1.33
Rot. Bonds4

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

3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574100) 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]butanoic acid.

Molecular Properties

Compound Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574100
Molecular FormulaC8H9IN2O3S
Molecular Weight340.14 g/mol
Exact Mass339.94
IUPAC Name3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCC(CC(=O)O)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H9IN2O3S/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)
InChIKeyVNCZORIKGYBOSH-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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]butanoic acid?
The IUPAC name of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574100) is 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CC(CC(=O)O)Sc1nc[nH]c(=O)c1I.
What is the InChIKey of 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is VNCZORIKGYBOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3S/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-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 340.14 g/mol, XLogP of 1.33, 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]butanoic acid is sourced from PubChem (CID 114574100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).