4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione

C12H11ClN2O3S — CID 66083196

IUPAC4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
SMILESCSc1ccc(Cl)c(C(=O)N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H11ClN2O3S/c1-19-7-2-3-9(13)8(4-7)12(18)15-5-10(16)14-11(17)6-15/h2-4H,5-6H2,1H3,(H,14,16,17)
InChIKeyMSUYTUVSRACDCW-UHFFFAOYSA-N
MW298.75 g/mol
LogP1.16
Rot. Bonds2

About 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione

4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione (PubChem CID 66083196) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
PubChem CID66083196
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
SMILESCSc1ccc(Cl)c(C(=O)N2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H11ClN2O3S/c1-19-7-2-3-9(13)8(4-7)12(18)15-5-10(16)14-11(17)6-15/h2-4H,5-6H2,1H3,(H,14,16,17)
InChIKeyMSUYTUVSRACDCW-UHFFFAOYSA-N
XLogP1.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione (CID 66083196) is 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione is CSc1ccc(Cl)c(C(=O)N2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione?
The InChIKey is MSUYTUVSRACDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-19-7-2-3-9(13)8(4-7)12(18)15-5-10(16)14-11(17)6-15/h2-4H,5-6H2,1H3,(H,14,16,17).
What are the key properties of 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione?
4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione has a molecular weight of 298.75 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 66083196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).