2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione

C12H9ClN2O3S — CID 21179036

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(SCC(=O)c2ccc(Cl)cc2)=N1
InChIInChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)9(16)6-19-12-14-10(17)5-11(18)15-12/h1-4H,5-6H2,(H,14,15,17,18)
InChIKeyCJSKJEOEVPQPIF-UHFFFAOYSA-N
MW296.74 g/mol
LogP1.66
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione (PubChem CID 21179036) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione
PubChem CID21179036
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione
SMILESO=C1CC(=O)NC(SCC(=O)c2ccc(Cl)cc2)=N1
InChIInChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)9(16)6-19-12-14-10(17)5-11(18)15-12/h1-4H,5-6H2,(H,14,15,17,18)
InChIKeyCJSKJEOEVPQPIF-UHFFFAOYSA-N
XLogP1.66
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione (CID 21179036) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione is O=C1CC(=O)NC(SCC(=O)c2ccc(Cl)cc2)=N1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione?
The InChIKey is CJSKJEOEVPQPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)9(16)6-19-12-14-10(17)5-11(18)15-12/h1-4H,5-6H2,(H,14,15,17,18).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione has a molecular weight of 296.74 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 21179036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).