6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one

C13H12N2O2S — CID 59818068

IUPAC6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1Cc2cc(-c3cc(=O)[nH]c(=S)[nH]3)ccc2O1
InChIInChI=1S/C13H12N2O2S/c1-7-4-9-5-8(2-3-11(9)17-7)10-6-12(16)15-13(18)14-10/h2-3,5-7H,4H2,1H3,(H2,14,15,16,18)
InChIKeyXZMDCFZCOSYDFQ-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.42
Rot. Bonds1

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

6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 59818068) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID59818068
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1Cc2cc(-c3cc(=O)[nH]c(=S)[nH]3)ccc2O1
InChIInChI=1S/C13H12N2O2S/c1-7-4-9-5-8(2-3-11(9)17-7)10-6-12(16)15-13(18)14-10/h2-3,5-7H,4H2,1H3,(H2,14,15,16,18)
InChIKeyXZMDCFZCOSYDFQ-UHFFFAOYSA-N
XLogP2.42
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 59818068) is 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one is CC1Cc2cc(-c3cc(=O)[nH]c(=S)[nH]3)ccc2O1.
What is the InChIKey of 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XZMDCFZCOSYDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-7-4-9-5-8(2-3-11(9)17-7)10-6-12(16)15-13(18)14-10/h2-3,5-7H,4H2,1H3,(H2,14,15,16,18).
What are the key properties of 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 260.32 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 59818068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).