1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione

C11H18N2O4S — CID 81040465

IUPAC1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C11H18N2O4S/c1-7-11(15)13(8(2)10(14)12-7)6-9-4-3-5-18(9,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)
InChIKeyCIDPYDTYYPPPHL-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.70
Rot. Bonds2

About 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione

1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione (PubChem CID 81040465) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione
PubChem CID81040465
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C)N(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C11H18N2O4S/c1-7-11(15)13(8(2)10(14)12-7)6-9-4-3-5-18(9,16)17/h7-9H,3-6H2,1-2H3,(H,12,14)
InChIKeyCIDPYDTYYPPPHL-UHFFFAOYSA-N
XLogP-0.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 81039757
3-[(1,1-dioxothiolan-2-yl)methyl]-2-methylimidazolidin-4-one
CID 83271086
3,6-dimethyl-1-(oxan-2-ylmethyl)piperazine-2,5-dione
CID 64874853
1-(cyclopentylmethyl)-3-cyclopropyl-6-methylpiperazine-2,5-dione
CID 64887134
1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione
CID 81040609
5-butan-2-yl-3-[(1,1-dioxothiolan-2-yl)methyl]-2-propylimidazolidin-4-one
CID 83266738
3-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methylpropyl)-5-propylimidazolidin-4-one
CID 83266748
3-[(1,1-dioxothiolan-2-yl)methyl]-5-propylimidazolidin-4-one
CID 83270521
1-(cyclobutylmethyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960282
3-[(1,1-dioxothiolan-2-yl)methyl]-5-(2-methylpropyl)imidazolidin-4-one
CID 83270602
4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 81040976
3,6-dimethyl-1-[2-(oxolan-2-yl)ethyl]piperazine-2,5-dione
CID 64967006

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione (CID 81040465) is 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione is CC1NC(=O)C(C)N(CC2CCCS2(=O)=O)C1=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is CIDPYDTYYPPPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7-11(15)13(8(2)10(14)12-7)6-9-4-3-5-18(9,16)17/h7-9H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione?
1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 274.34 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 81040465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).