5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one

C7H9BrN2O3S2 — CID 114791249

IUPAC5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2O3S2/c1-15(12,13)3-2-14-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyIIBMTAIOFSLNIR-UHFFFAOYSA-N
MW313.20 g/mol
LogP0.67
Rot. Bonds4

About 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one

5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791249) has the molecular formula C7H9BrN2O3S2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791249
Molecular FormulaC7H9BrN2O3S2
Molecular Weight313.20 g/mol
Exact Mass311.92
IUPAC Name5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)CCSc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrN2O3S2/c1-15(12,13)3-2-14-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyIIBMTAIOFSLNIR-UHFFFAOYSA-N
XLogP0.67
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one (CID 114791249) is 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one is CS(=O)(=O)CCSc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is IIBMTAIOFSLNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3S2/c1-15(12,13)3-2-14-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 313.20 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).