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

C8H9IN2O3S — CID 105355059

IUPAC2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C8H9IN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyBRKZUEOGEJTYQK-UHFFFAOYSA-N
MW340.14 g/mol
LogP1.33
Rot. Bonds4

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

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 105355059) has the molecular formula C8H9IN2O3S and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID105355059
Molecular FormulaC8H9IN2O3S
Molecular Weight340.14 g/mol
Exact Mass339.94
IUPAC Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc[nH]c(=O)c1I)C(=O)O
InChIInChI=1S/C8H9IN2O3S/c1-2-4(8(13)14)15-7-5(9)6(12)10-3-11-7/h3-4H,2H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyBRKZUEOGEJTYQK-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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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
3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355101
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355162
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355198
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355278
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355350
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573955
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573965

Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 105355059) is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CCC(Sc1nc[nH]c(=O)c1I)C(=O)O.
What is the InChIKey of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is BRKZUEOGEJTYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3S/c1-2-4(8(13)14)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 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
2-[(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 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 105355059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).