3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid

C7H7IN2O2S — CID 116648300

IUPAC3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncc(I)cn1
InChIInChI=1S/C7H7IN2O2S/c8-5-3-9-7(10-4-5)13-2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyFITNPYVFXLLYSV-UHFFFAOYSA-N
MW310.12 g/mol
LogP1.65
Rot. Bonds4

About 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid

3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 116648300) has the molecular formula C7H7IN2O2S and a molecular weight of 310.12 g/mol. Its IUPAC name is 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID116648300
Molecular FormulaC7H7IN2O2S
Molecular Weight310.12 g/mol
Exact Mass309.93
IUPAC Name3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ncc(I)cn1
InChIInChI=1S/C7H7IN2O2S/c8-5-3-9-7(10-4-5)13-2-1-6(11)12/h3-4H,1-2H2,(H,11,12)
InChIKeyFITNPYVFXLLYSV-UHFFFAOYSA-N
XLogP1.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.12
LogP ≤ 51.65
H-Bond Donors ≤ 51
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-iodopyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid (CID 116648300) is 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid is O=C(O)CCSc1ncc(I)cn1.
What is the InChIKey of 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is FITNPYVFXLLYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O2S/c8-5-3-9-7(10-4-5)13-2-1-6(11)12/h3-4H,1-2H2,(H,11,12).
What are the key properties of 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid?
3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 310.12 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodopyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 116648300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).