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

C7H9IN2O2S — CID 114578967

IUPAC4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9IN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12)
InChIKeyKKNPTTMBJNMGDF-UHFFFAOYSA-N
MW312.13 g/mol
LogP0.85
Rot. Bonds3

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

4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114578967) has the molecular formula C7H9IN2O2S and a molecular weight of 312.13 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID114578967
Molecular FormulaC7H9IN2O2S
Molecular Weight312.13 g/mol
Exact Mass311.94
IUPAC Name4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9IN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12)
InChIKeyKKNPTTMBJNMGDF-UHFFFAOYSA-N
XLogP0.85
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 50.85
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-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one (CID 114578967) is 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one is CC(CO)Sc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KKNPTTMBJNMGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2S/c1-4(2-11)13-7-5(8)6(12)9-3-10-7/h3-4,11H,2H2,1H3,(H,9,10,12).
What are the key properties of 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 312.13 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114578967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).