4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one

C8H11IN2O2S — CID 114578911

IUPAC4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyUSSWFTLXTSNDHS-UHFFFAOYSA-N
MW326.16 g/mol
LogP1.10
Rot. Bonds4

About 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one

4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114578911) has the molecular formula C8H11IN2O2S and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114578911
Molecular FormulaC8H11IN2O2S
Molecular Weight326.16 g/mol
Exact Mass325.96
IUPAC Name4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(CO)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3H2,1H3,(H,10,11,13)
InChIKeyUSSWFTLXTSNDHS-UHFFFAOYSA-N
XLogP1.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 51.10
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-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114578911) is 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one is CC(CO)CSc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is USSWFTLXTSNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3H2,1H3,(H,10,11,13).
What are the key properties of 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one?
4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 326.16 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114578911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).