5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

C11H8Cl2N2O2S — CID 166952014

IUPAC5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C11H8Cl2N2O2S/c12-7-2-1-6(3-8(7)13)5-18-9-4-14-10(16)11(17)15-9/h1-4H,5H2,(H,14,16)(H,15,17)
InChIKeyRMRQPZZIXCIEJG-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.66
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166952014) has the molecular formula C11H8Cl2N2O2S and a molecular weight of 303.17 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166952014
Molecular FormulaC11H8Cl2N2O2S
Molecular Weight303.17 g/mol
Exact Mass301.97
IUPAC Name5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C11H8Cl2N2O2S/c12-7-2-1-6(3-8(7)13)5-18-9-4-14-10(16)11(17)15-9/h1-4H,5H2,(H,14,16)(H,15,17)
InChIKeyRMRQPZZIXCIEJG-UHFFFAOYSA-N
XLogP2.66
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (CID 166952014) is 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(SCc2ccc(Cl)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is RMRQPZZIXCIEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O2S/c12-7-2-1-6(3-8(7)13)5-18-9-4-14-10(16)11(17)15-9/h1-4H,5H2,(H,14,16)(H,15,17).
What are the key properties of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 303.17 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166952014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).