2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid

C8H9IN2O2S — CID 81230471

IUPAC2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ncncc1I)C(=O)O
InChIInChI=1S/C8H9IN2O2S/c1-8(2,7(12)13)14-6-5(9)3-10-4-11-6/h3-4H,1-2H3,(H,12,13)
InChIKeyAPTTXEHWDQTANV-UHFFFAOYSA-N
MW324.14 g/mol
LogP2.04
Rot. Bonds3

About 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid

2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 81230471) has the molecular formula C8H9IN2O2S and a molecular weight of 324.14 g/mol. Its IUPAC name is 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid
PubChem CID81230471
Molecular FormulaC8H9IN2O2S
Molecular Weight324.14 g/mol
Exact Mass323.94
IUPAC Name2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ncncc1I)C(=O)O
InChIInChI=1S/C8H9IN2O2S/c1-8(2,7(12)13)14-6-5(9)3-10-4-11-6/h3-4H,1-2H3,(H,12,13)
InChIKeyAPTTXEHWDQTANV-UHFFFAOYSA-N
XLogP2.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.04
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 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid (CID 81230471) is 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ncncc1I)C(=O)O.
What is the InChIKey of 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is APTTXEHWDQTANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2S/c1-8(2,7(12)13)14-6-5(9)3-10-4-11-6/h3-4H,1-2H3,(H,12,13).
What are the key properties of 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid?
2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 324.14 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodopyrimidin-4-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81230471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).