1-butylsulfonyl-5-fluoropyrimidine-2,4-dione

C8H11FN2O4S — CID 582626

IUPAC1-butylsulfonyl-5-fluoropyrimidine-2,4-dione
SMILESCCCCS(=O)(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H11FN2O4S/c1-2-3-4-16(14,15)11-5-6(9)7(12)10-8(11)13/h5H,2-4H2,1H3,(H,10,12,13)
InChIKeyIEMSBQFXHABBDB-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.35
Rot. Bonds4

About 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione

1-butylsulfonyl-5-fluoropyrimidine-2,4-dione (PubChem CID 582626) has the molecular formula C8H11FN2O4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butylsulfonyl-5-fluoropyrimidine-2,4-dione
PubChem CID582626
Molecular FormulaC8H11FN2O4S
Molecular Weight250.25 g/mol
Exact Mass250.04
IUPAC Name1-butylsulfonyl-5-fluoropyrimidine-2,4-dione
SMILESCCCCS(=O)(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C8H11FN2O4S/c1-2-3-4-16(14,15)11-5-6(9)7(12)10-8(11)13/h5H,2-4H2,1H3,(H,10,12,13)
InChIKeyIEMSBQFXHABBDB-UHFFFAOYSA-N
XLogP-0.35
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione (CID 582626) is 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione is CCCCS(=O)(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione?
The InChIKey is IEMSBQFXHABBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O4S/c1-2-3-4-16(14,15)11-5-6(9)7(12)10-8(11)13/h5H,2-4H2,1H3,(H,10,12,13).
What are the key properties of 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione?
1-butylsulfonyl-5-fluoropyrimidine-2,4-dione has a molecular weight of 250.25 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 582626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).