5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione

C8H12N2O5S — CID 54522737

IUPAC5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCCCS(=O)(=O)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N2O5S/c1-2-3-4-16(14,15)5-6(11)9-8(13)10-7(5)12/h2-4H2,1H3,(H3,9,10,11,12,13)
InChIKeyYQZDTCFODGWNHR-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.66
Rot. Bonds4

About 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione

5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 54522737) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID54522737
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESCCCCS(=O)(=O)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H12N2O5S/c1-2-3-4-16(14,15)5-6(11)9-8(13)10-7(5)12/h2-4H2,1H3,(H3,9,10,11,12,13)
InChIKeyYQZDTCFODGWNHR-UHFFFAOYSA-N
XLogP-0.66
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione (CID 54522737) is 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione is CCCCS(=O)(=O)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is YQZDTCFODGWNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S/c1-2-3-4-16(14,15)5-6(11)9-8(13)10-7(5)12/h2-4H2,1H3,(H3,9,10,11,12,13).
What are the key properties of 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione?
5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 248.26 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonyl-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 54522737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).