3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione

C12H20N2O4S — CID 64957144

IUPAC3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(C2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-3-8(2)11-12(16)14(6-10(15)13-11)9-4-5-19(17,18)7-9/h8-9,11H,3-7H2,1-2H3,(H,13,15)
InChIKeyPNXZCQAWKUPGNA-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.45
Rot. Bonds3

About 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione

3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione (PubChem CID 64957144) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
PubChem CID64957144
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(C2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H20N2O4S/c1-3-8(2)11-12(16)14(6-10(15)13-11)9-4-5-19(17,18)7-9/h8-9,11H,3-7H2,1-2H3,(H,13,15)
InChIKeyPNXZCQAWKUPGNA-UHFFFAOYSA-N
XLogP-0.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione with MolForge

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Related Compounds

1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666
1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
1-(1,1-dioxothian-4-yl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64960905
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione
CID 64957132
1-(1,1-dioxothian-4-yl)-3-ethylpiperazine-2,5-dione
CID 64960870
3-butan-2-yl-1-(3-ethyl-2-methylcyclopentyl)piperazine-2,5-dione
CID 64973362
5-butan-2-yl-3-(1,1-dioxothian-4-yl)-2-ethylimidazolidin-4-one
CID 83244291
5-butan-2-yl-3-(1,1-dioxothian-4-yl)-2-propan-2-ylimidazolidin-4-one
CID 83245017
3-butan-2-yl-1-(2-fluoroethyl)piperazine-2,5-dione
CID 80697451

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione (CID 64957144) is 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione is CCC(C)C1NC(=O)CN(C2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
The InChIKey is PNXZCQAWKUPGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-8(2)11-12(16)14(6-10(15)13-11)9-4-5-19(17,18)7-9/h8-9,11H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione?
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione has a molecular weight of 288.37 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 64957144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).