1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione

C8H12N2O4S — CID 63810428

IUPAC1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
SMILESCS(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H12N2O4S/c1-15(13,14)6-2-4-10-5-3-7(11)9-8(10)12/h3,5H,2,4,6H2,1H3,(H,9,11,12)
InChIKeyBQIUSAHMKWMWNB-UHFFFAOYSA-N
MW232.26 g/mol
LogP-1.03
Rot. Bonds4

About 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione

1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione (PubChem CID 63810428) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
PubChem CID63810428
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
SMILESCS(=O)(=O)CCCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C8H12N2O4S/c1-15(13,14)6-2-4-10-5-3-7(11)9-8(10)12/h3,5H,2,4,6H2,1H3,(H,9,11,12)
InChIKeyBQIUSAHMKWMWNB-UHFFFAOYSA-N
XLogP-1.03
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione (CID 63810428) is 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione is CS(=O)(=O)CCCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione?
The InChIKey is BQIUSAHMKWMWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-15(13,14)6-2-4-10-5-3-7(11)9-8(10)12/h3,5H,2,4,6H2,1H3,(H,9,11,12).
What are the key properties of 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione?
1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione has a molecular weight of 232.26 g/mol, XLogP of -1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 63810428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).