6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione

C13H10Cl2N2O3S — CID 125306151

IUPAC6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione
SMILESO=C1CC(CSCC(=O)c2ccc(Cl)cc2Cl)=NC(=O)N1
InChIInChI=1S/C13H10Cl2N2O3S/c14-7-1-2-9(10(15)3-7)11(18)6-21-5-8-4-12(19)17-13(20)16-8/h1-3H,4-6H2,(H,17,19,20)
InChIKeyUPMWGXGWEJZKKQ-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.99
Rot. Bonds5

About 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione

6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione (PubChem CID 125306151) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione
PubChem CID125306151
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione
SMILESO=C1CC(CSCC(=O)c2ccc(Cl)cc2Cl)=NC(=O)N1
InChIInChI=1S/C13H10Cl2N2O3S/c14-7-1-2-9(10(15)3-7)11(18)6-21-5-8-4-12(19)17-13(20)16-8/h1-3H,4-6H2,(H,17,19,20)
InChIKeyUPMWGXGWEJZKKQ-UHFFFAOYSA-N
XLogP2.99
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione (CID 125306151) is 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione is O=C1CC(CSCC(=O)c2ccc(Cl)cc2Cl)=NC(=O)N1.
What is the InChIKey of 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione?
The InChIKey is UPMWGXGWEJZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c14-7-1-2-9(10(15)3-7)11(18)6-21-5-8-4-12(19)17-13(20)16-8/h1-3H,4-6H2,(H,17,19,20).
What are the key properties of 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione?
6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione has a molecular weight of 345.21 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylmethyl]-5H-pyrimidine-2,4-dione is sourced from PubChem (CID 125306151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).