3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione

C11H16N2O3S — CID 80595992

IUPAC3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C1CCCCS1
InChIInChI=1S/C11H16N2O3S/c1-7-10(15)12-9(14)6-13(7)11(16)8-4-2-3-5-17-8/h7-8H,2-6H2,1H3,(H,12,14,15)
InChIKeyDXQSPYQMBJDRRM-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.15
Rot. Bonds1

About 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione

3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione (PubChem CID 80595992) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione
PubChem CID80595992
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C1CCCCS1
InChIInChI=1S/C11H16N2O3S/c1-7-10(15)12-9(14)6-13(7)11(16)8-4-2-3-5-17-8/h7-8H,2-6H2,1H3,(H,12,14,15)
InChIKeyDXQSPYQMBJDRRM-UHFFFAOYSA-N
XLogP0.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.15
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 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione (CID 80595992) is 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)C1CCCCS1.
What is the InChIKey of 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione?
The InChIKey is DXQSPYQMBJDRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-10(15)12-9(14)6-13(7)11(16)8-4-2-3-5-17-8/h7-8H,2-6H2,1H3,(H,12,14,15).
What are the key properties of 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione?
3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione has a molecular weight of 256.33 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thiane-2-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 80595992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).