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

C8H8N2O3S — CID 23272220

IUPAC1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
SMILESO=C1OCCC1n1ccc(=S)[nH]c1=O
InChIInChI=1S/C8H8N2O3S/c11-7-5(2-4-13-7)10-3-1-6(14)9-8(10)12/h1,3,5H,2,4H2,(H,9,12,14)
InChIKeyQKOMQYBVPICYEQ-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.39
Rot. Bonds1

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

1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 23272220) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
PubChem CID23272220
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
SMILESO=C1OCCC1n1ccc(=S)[nH]c1=O
InChIInChI=1S/C8H8N2O3S/c11-7-5(2-4-13-7)10-3-1-6(14)9-8(10)12/h1,3,5H,2,4H2,(H,9,12,14)
InChIKeyQKOMQYBVPICYEQ-UHFFFAOYSA-N
XLogP0.39
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.39
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-bromo-1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one
CID 23272208
1-(5-methyloxolan-2-yl)-4-sulfanylidenepyrimidin-2-one
CID 153342147
5-fluoro-1-[(3S)-2-oxooxolan-3-yl]pyrimidine-2,4-dione
CID 712433
5-amino-1-(2-oxooxolan-3-yl)pyrimidine-2,4-dione
CID 165482457
1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 5204910
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 167690170
1-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18651937
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 171314789
1-[5-[(2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 153342383
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-sulfanylidenepyrimidin-2-one
CID 175677702

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one (CID 23272220) is 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one is O=C1OCCC1n1ccc(=S)[nH]c1=O.
What is the InChIKey of 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
The InChIKey is QKOMQYBVPICYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c11-7-5(2-4-13-7)10-3-1-6(14)9-8(10)12/h1,3,5H,2,4H2,(H,9,12,14).
What are the key properties of 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one?
1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 212.23 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxooxolan-3-yl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 23272220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).