5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C6H6N2O3S — CID 137154960

IUPAC5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6N2O3S/c1-2(9)3-4(10)7-6(12)8-5(3)11/h1H3,(H3,7,8,10,11,12)
InChIKeyRXPAXKPKRUUPCL-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.34
Rot. Bonds1

About 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 137154960) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID137154960
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(=O)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6N2O3S/c1-2(9)3-4(10)7-6(12)8-5(3)11/h1H3,(H3,7,8,10,11,12)
InChIKeyRXPAXKPKRUUPCL-UHFFFAOYSA-N
XLogP0.34
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 137154960) is 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CC(=O)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is RXPAXKPKRUUPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-2(9)3-4(10)7-6(12)8-5(3)11/h1H3,(H3,7,8,10,11,12).
What are the key properties of 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 186.19 g/mol, XLogP of 0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 137154960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).