1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one

C9H16N2O3S — CID 115101917

IUPAC1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one
SMILESCC1NCCN(C2CCCS2(=O)=O)C1=O
InChIInChI=1S/C9H16N2O3S/c1-7-9(12)11(5-4-10-7)8-3-2-6-15(8,13)14/h7-8,10H,2-6H2,1H3
InChIKeyXHMBCNCJNRXKQV-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.66
Rot. Bonds1

About 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one

1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one (PubChem CID 115101917) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one
PubChem CID115101917
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one
SMILESCC1NCCN(C2CCCS2(=O)=O)C1=O
InChIInChI=1S/C9H16N2O3S/c1-7-9(12)11(5-4-10-7)8-3-2-6-15(8,13)14/h7-8,10H,2-6H2,1H3
InChIKeyXHMBCNCJNRXKQV-UHFFFAOYSA-N
XLogP-0.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-2-yl)-3-methylpiperazin-2-one
CID 115101924
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910
1-cyclobutyl-3-methylpiperazin-2-one
CID 115101959
3-methyl-1-(oxolan-2-yl)piperazin-2-one
CID 115101916
3-methyl-1-(thiolan-2-yl)piperazin-2-one
CID 115101918
3-methyl-1-(thian-4-yl)piperazin-2-one
CID 115101891
1,3-dimethylpiperazin-2-one;ethane
CID 163399035
3-(1,1-dioxothian-4-yl)-5-methylimidazolidin-4-one
CID 83243464
3-methyl-1-(thiolan-3-yl)-1,4-diazepan-2-one
CID 115101990
5-methyl-3-(1-methylpiperidin-4-yl)imidazolidin-4-one
CID 83244069
1,3-dimethyl-1,4-diazepan-2-one;ethane
CID 143004866
3-cyclohexyl-5-methylimidazolidin-4-one
CID 83242864

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one (CID 115101917) is 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one is CC1NCCN(C2CCCS2(=O)=O)C1=O.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one?
The InChIKey is XHMBCNCJNRXKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-7-9(12)11(5-4-10-7)8-3-2-6-15(8,13)14/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one?
1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one has a molecular weight of 232.30 g/mol, XLogP of -0.66, 1 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)-3-methylpiperazin-2-one is sourced from PubChem (CID 115101917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).