5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one

C5H5IN2OS — CID 11357649

IUPAC5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(I)c(=O)[nH]1
InChIInChI=1S/C5H5IN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
InChIKeyWTHKWCNGAAYWAQ-UHFFFAOYSA-N
MW268.08 g/mol
LogP1.10
Rot. Bonds1

About 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one

5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 11357649) has the molecular formula C5H5IN2OS and a molecular weight of 268.08 g/mol. Its IUPAC name is 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID11357649
Molecular FormulaC5H5IN2OS
Molecular Weight268.08 g/mol
Exact Mass267.92
IUPAC Name5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1ncc(I)c(=O)[nH]1
InChIInChI=1S/C5H5IN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
InChIKeyWTHKWCNGAAYWAQ-UHFFFAOYSA-N
XLogP1.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one (CID 11357649) is 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1ncc(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is WTHKWCNGAAYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9).
What are the key properties of 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one?
5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 268.08 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 11357649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).