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

C9H11IN2O2S — CID 106495323

IUPAC5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC2CCCO2)c1I
InChIInChI=1S/C9H11IN2O2S/c10-7-8(13)11-5-12-9(7)15-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyKFYHUABXZGGNKM-UHFFFAOYSA-N
MW338.17 g/mol
LogP1.65
Rot. Bonds3

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

5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 106495323) has the molecular formula C9H11IN2O2S and a molecular weight of 338.17 g/mol. Its IUPAC name is 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID106495323
Molecular FormulaC9H11IN2O2S
Molecular Weight338.17 g/mol
Exact Mass337.96
IUPAC Name5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC2CCCO2)c1I
InChIInChI=1S/C9H11IN2O2S/c10-7-8(13)11-5-12-9(7)15-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,11,12,13)
InChIKeyKFYHUABXZGGNKM-UHFFFAOYSA-N
XLogP1.65
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
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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Related Compounds

5-iodo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754599
3-[[(2R)-oxolan-2-yl]methylsulfanyl]pyrazin-2-amine
CID 130831521
3-bromo-2-(oxolan-2-ylmethylsulfanyl)pyridine
CID 103678592
5-methyl-6-(oxolan-2-ylmethylsulfanyl)pyridine-3-carbaldehyde
CID 106496473
5-bromo-4-(oxolan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956018
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
5-bromo-6-(oxolan-2-ylmethylsulfanyl)pyridin-3-amine
CID 106494015
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
2-[[(2S)-oxolan-2-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 40605283
5-bromo-4-(oxan-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136956337
2-chloro-5-methyl-4-(oxolan-2-ylmethylsulfanyl)pyrimidine
CID 106494855
2-chloro-5-fluoro-4-(oxolan-2-ylmethylsulfanyl)pyrimidine
CID 106494885

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 106495323) is 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SCC2CCCO2)c1I.
What is the InChIKey of 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is KFYHUABXZGGNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2S/c10-7-8(13)11-5-12-9(7)15-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,11,12,13).
What are the key properties of 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 338.17 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 106495323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).