2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one

C14H14N2O3S — CID 136965600

IUPAC2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C14H14N2O3S/c17-13-8-12(10-4-2-1-3-5-10)15-14(16-13)11-6-7-20(18,19)9-11/h1-5,8,11H,6-7,9H2,(H,15,16,17)
InChIKeyCKKGZHWWSFBBKO-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.34
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one

2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136965600) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
PubChem CID136965600
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccccc2)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C14H14N2O3S/c17-13-8-12(10-4-2-1-3-5-10)15-14(16-13)11-6-7-20(18,19)9-11/h1-5,8,11H,6-7,9H2,(H,15,16,17)
InChIKeyCKKGZHWWSFBBKO-UHFFFAOYSA-N
XLogP1.34
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one (CID 136965600) is 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one is O=c1cc(-c2ccccc2)nc(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is CKKGZHWWSFBBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-13-8-12(10-4-2-1-3-5-10)15-14(16-13)11-6-7-20(18,19)9-11/h1-5,8,11H,6-7,9H2,(H,15,16,17).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one?
2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 290.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136965600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).