4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione

C10H16N2O6S2 — CID 66062767

IUPAC4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16N2O6S2/c1-7-10(14)11-9(13)6-12(7)20(17,18)8-2-4-19(15,16)5-3-8/h7-8H,2-6H2,1H3,(H,11,13,14)
InChIKeyQLVMQZCHUNZAIM-UHFFFAOYSA-N
MW324.38 g/mol
LogP-1.76
Rot. Bonds2

About 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione

4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione (PubChem CID 66062767) has the molecular formula C10H16N2O6S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione
PubChem CID66062767
Molecular FormulaC10H16N2O6S2
Molecular Weight324.38 g/mol
Exact Mass324.04
IUPAC Name4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16N2O6S2/c1-7-10(14)11-9(13)6-12(7)20(17,18)8-2-4-19(15,16)5-3-8/h7-8H,2-6H2,1H3,(H,11,13,14)
InChIKeyQLVMQZCHUNZAIM-UHFFFAOYSA-N
XLogP-1.76
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione (CID 66062767) is 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione?
The InChIKey is QLVMQZCHUNZAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S2/c1-7-10(14)11-9(13)6-12(7)20(17,18)8-2-4-19(15,16)5-3-8/h7-8H,2-6H2,1H3,(H,11,13,14).
What are the key properties of 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione?
4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione has a molecular weight of 324.38 g/mol, XLogP of -1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66062767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).