1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one

C8H8BrFN2O2S — CID 23272221

IUPAC1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(F)cn1[C@@H]1OCC[C@H]1Br
InChIInChI=1S/C8H8BrFN2O2S/c9-4-1-2-14-7(4)12-3-5(10)6(15)11-8(12)13/h3-4,7H,1-2H2,(H,11,13,15)/t4-,7-/m1/s1
InChIKeyMUXRRSREPRLZNG-CLZZGJSISA-N
MW295.13 g/mol
LogP1.73
Rot. Bonds1

About 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one

1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one (PubChem CID 23272221) has the molecular formula C8H8BrFN2O2S and a molecular weight of 295.13 g/mol. Its IUPAC name is 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
PubChem CID23272221
Molecular FormulaC8H8BrFN2O2S
Molecular Weight295.13 g/mol
Exact Mass293.95
IUPAC Name1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(F)cn1[C@@H]1OCC[C@H]1Br
InChIInChI=1S/C8H8BrFN2O2S/c9-4-1-2-14-7(4)12-3-5(10)6(15)11-8(12)13/h3-4,7H,1-2H2,(H,11,13,15)/t4-,7-/m1/s1
InChIKeyMUXRRSREPRLZNG-CLZZGJSISA-N
XLogP1.73
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

actinium;1-[(2R,5R)-5-ethyl-3-hydroxyoxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 59896367
5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 123353741
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 11747467
5-fluoro-1-(oxolan-2-yl)(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71434333
CID 171528932
CID 171528932
[(2R,3S)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 23265288
5-methyl-1-[(2R,3S)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 102041523
5-fluoro-1-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]pyrimidine-2,4-dione
CID 26501923
5-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
CID 23272208
5-fluoro-1-[(3S)-2-oxooxolan-3-yl]pyrimidine-2,4-dione
CID 712433
[[(2R,3R,5R)-2-ethynyl-5-(5-fluoro-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449749
5-fluoro-1-(2-oxocyclobutyl)pyrimidine-2,4-dione
CID 10845622

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one (CID 23272221) is 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)c(F)cn1[C@@H]1OCC[C@H]1Br.
What is the InChIKey of 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
The InChIKey is MUXRRSREPRLZNG-CLZZGJSISA-N. The full InChI is InChI=1S/C8H8BrFN2O2S/c9-4-1-2-14-7(4)12-3-5(10)6(15)11-8(12)13/h3-4,7H,1-2H2,(H,11,13,15)/t4-,7-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one?
1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one has a molecular weight of 295.13 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-bromooxolan-2-yl]-5-fluoro-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 23272221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).