6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one

C11H8N2O3S — CID 801338

IUPAC6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)[nH]c(=S)[nH]1
InChIInChI=1S/C11H8N2O3S/c14-10-4-7(12-11(17)13-10)6-1-2-8-9(3-6)16-5-15-8/h1-4H,5H2,(H2,12,13,14,17)
InChIKeyWXZICBQKQFDCBI-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.83
Rot. Bonds1

About 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 801338) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID801338
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)[nH]c(=S)[nH]1
InChIInChI=1S/C11H8N2O3S/c14-10-4-7(12-11(17)13-10)6-1-2-8-9(3-6)16-5-15-8/h1-4H,5H2,(H2,12,13,14,17)
InChIKeyWXZICBQKQFDCBI-UHFFFAOYSA-N
XLogP1.83
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
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 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 801338) is 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(-c2ccc3c(c2)OCO3)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is WXZICBQKQFDCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-10-4-7(12-11(17)13-10)6-1-2-8-9(3-6)16-5-15-8/h1-4H,5H2,(H2,12,13,14,17).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 248.26 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 801338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).