5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one

C8H8Cl2N2O3S — CID 114582895

IUPAC5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H8Cl2N2O3S/c9-6-7(10)11-4-12(8(6)13)5-1-2-16(14,15)3-5/h4-5H,1-3H2
InChIKeyZYHRFFHCAZNVKF-UHFFFAOYSA-N
MW283.14 g/mol
LogP0.91
Rot. Bonds1

About 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one

5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (PubChem CID 114582895) has the molecular formula C8H8Cl2N2O3S and a molecular weight of 283.14 g/mol. Its IUPAC name is 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
PubChem CID114582895
Molecular FormulaC8H8Cl2N2O3S
Molecular Weight283.14 g/mol
Exact Mass281.96
IUPAC Name5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H8Cl2N2O3S/c9-6-7(10)11-4-12(8(6)13)5-1-2-16(14,15)3-5/h4-5H,1-3H2
InChIKeyZYHRFFHCAZNVKF-UHFFFAOYSA-N
XLogP0.91
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (CID 114582895) is 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1C1CCS(=O)(=O)C1.
What is the InChIKey of 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The InChIKey is ZYHRFFHCAZNVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O3S/c9-6-7(10)11-4-12(8(6)13)5-1-2-16(14,15)3-5/h4-5H,1-3H2.
What are the key properties of 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one has a molecular weight of 283.14 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114582895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).