5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one

C8H7BrN2O3S — CID 23272208

IUPAC5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
SMILESO=C1OCCC1n1cc(Br)c(=S)[nH]c1=O
InChIInChI=1S/C8H7BrN2O3S/c9-4-3-11(8(13)10-6(4)15)5-1-2-14-7(5)12/h3,5H,1-2H2,(H,10,13,15)
InChIKeyBFIYLRWGZDLLQZ-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.16
Rot. Bonds1

About 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one

5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 23272208) has the molecular formula C8H7BrN2O3S and a molecular weight of 291.13 g/mol. Its IUPAC name is 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
PubChem CID23272208
Molecular FormulaC8H7BrN2O3S
Molecular Weight291.13 g/mol
Exact Mass289.94
IUPAC Name5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
SMILESO=C1OCCC1n1cc(Br)c(=S)[nH]c1=O
InChIInChI=1S/C8H7BrN2O3S/c9-4-3-11(8(13)10-6(4)15)5-1-2-14-7(5)12/h3,5H,1-2H2,(H,10,13,15)
InChIKeyBFIYLRWGZDLLQZ-UHFFFAOYSA-N
XLogP1.16
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-[(3S)-2-oxooxolan-3-yl]pyrimidine-2,4-dione
CID 712433
1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
CID 23272220
5-amino-1-(2-oxooxolan-3-yl)pyrimidine-2,4-dione
CID 165482457
1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 23272221
(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]oxolan-2-one
CID 90215365
2-oxo-4-sulfanylidene-1-[5-(trihydroxymethyl)oxolan-2-yl]pyrimidine-5-carbaldehyde
CID 171529054
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342171
5-bromo-1-[5-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 19350813
3-(3-aminoazetidin-1-yl)oxolan-2-one
CID 65250013
1,3-dimethyl-7-[(3R)-2-oxooxolan-3-yl]purine-2,6-dione
CID 40656548
3-[(3S)-3-methylpiperidin-1-yl]oxolan-2-one
CID 130643681
CID 90143310
CID 90143310

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one (CID 23272208) is 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one is O=C1OCCC1n1cc(Br)c(=S)[nH]c1=O.
What is the InChIKey of 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
The InChIKey is BFIYLRWGZDLLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3S/c9-4-3-11(8(13)10-6(4)15)5-1-2-14-7(5)12/h3,5H,1-2H2,(H,10,13,15).
What are the key properties of 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 291.13 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 23272208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).