5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione

C11H9ClN2O2S — CID 166951790

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CSc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H9ClN2O2S/c12-7-1-3-9(4-2-7)17-6-8-5-13-10(15)11(16)14-8/h1-5H,6H2,(H,13,15)(H,14,16)
InChIKeySERRGPXQXKKBIA-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.01
Rot. Bonds3

About 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione

5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951790) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951790
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CSc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H9ClN2O2S/c12-7-1-3-9(4-2-7)17-6-8-5-13-10(15)11(16)14-8/h1-5H,6H2,(H,13,15)(H,14,16)
InChIKeySERRGPXQXKKBIA-UHFFFAOYSA-N
XLogP2.01
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.01
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-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione (CID 166951790) is 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(CSc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is SERRGPXQXKKBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-7-1-3-9(4-2-7)17-6-8-5-13-10(15)11(16)14-8/h1-5H,6H2,(H,13,15)(H,14,16).
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 268.73 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).