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

C8H8BrClN2O3S — CID 114583321

IUPAC5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H8BrClN2O3S/c9-6-7(10)11-4-12(8(6)13)5-1-2-16(14,15)3-5/h4-5H,1-3H2
InChIKeyRPCIMVZOZMPBER-UHFFFAOYSA-N
MW327.59 g/mol
LogP1.02
Rot. Bonds1

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

5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (PubChem CID 114583321) has the molecular formula C8H8BrClN2O3S and a molecular weight of 327.59 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
PubChem CID114583321
Molecular FormulaC8H8BrClN2O3S
Molecular Weight327.59 g/mol
Exact Mass325.91
IUPAC Name5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H8BrClN2O3S/c9-6-7(10)11-4-12(8(6)13)5-1-2-16(14,15)3-5/h4-5H,1-3H2
InChIKeyRPCIMVZOZMPBER-UHFFFAOYSA-N
XLogP1.02
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.59
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one (CID 114583321) is 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
The InChIKey is RPCIMVZOZMPBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClN2O3S/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-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one?
5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one has a molecular weight of 327.59 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114583321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).