4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one

C6H7IN2O2S — CID 114578901

IUPAC4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCO)c1I
InChIInChI=1S/C6H7IN2O2S/c7-4-5(11)8-3-9-6(4)12-2-1-10/h3,10H,1-2H2,(H,8,9,11)
InChIKeyZBGFNUZGVKSLHY-UHFFFAOYSA-N
MW298.11 g/mol
LogP0.46
Rot. Bonds3

About 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one

4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114578901) has the molecular formula C6H7IN2O2S and a molecular weight of 298.11 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID114578901
Molecular FormulaC6H7IN2O2S
Molecular Weight298.11 g/mol
Exact Mass297.93
IUPAC Name4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCO)c1I
InChIInChI=1S/C6H7IN2O2S/c7-4-5(11)8-3-9-6(4)12-2-1-10/h3,10H,1-2H2,(H,8,9,11)
InChIKeyZBGFNUZGVKSLHY-UHFFFAOYSA-N
XLogP0.46
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 50.46
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 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one (CID 114578901) is 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(SCCO)c1I.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZBGFNUZGVKSLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2S/c7-4-5(11)8-3-9-6(4)12-2-1-10/h3,10H,1-2H2,(H,8,9,11).
What are the key properties of 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 298.11 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114578901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).