3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione

C12H22N2O2S — CID 113495303

IUPAC3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione
SMILESCCC(CSC)N1C(=O)C(C)(C)NC(=O)C1C
InChIInChI=1S/C12H22N2O2S/c1-6-9(7-17-5)14-8(2)10(15)13-12(3,4)11(14)16/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyPHZWHUZIOMBRSG-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.25
Rot. Bonds4

About 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione

3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione (PubChem CID 113495303) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione
PubChem CID113495303
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione
SMILESCCC(CSC)N1C(=O)C(C)(C)NC(=O)C1C
InChIInChI=1S/C12H22N2O2S/c1-6-9(7-17-5)14-8(2)10(15)13-12(3,4)11(14)16/h8-9H,6-7H2,1-5H3,(H,13,15)
InChIKeyPHZWHUZIOMBRSG-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-methoxypropan-2-yl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64956607
1-(1-cyclopropylbutan-2-yl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64971875
6-ethyl-1-(1-methoxybutan-2-yl)-3,3-dimethylpiperazine-2,5-dione
CID 64972906
1-(1-cyclohexylethyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64969145
1-[1-(4-fluorophenyl)propan-2-yl]-3,3,6-trimethylpiperazine-2,5-dione
CID 64970006
3,3-diethyl-1-(3-ethylpentan-2-yl)-6-methylpiperazine-2,5-dione
CID 64971742
9-butan-2-yl-8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957601
1-(2-ethoxyethyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64875371
1-[(4-ethylphenyl)methyl]-3,3,6-trimethylpiperazine-2,5-dione
CID 64873808
1-(3-ethylsulfonylpropyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 65096703
3,3,6-trimethyl-1-(2-methylprop-2-enyl)piperazine-2,5-dione
CID 114619336
6-ethyl-3,3-dimethyl-1-(1-phenylpropyl)piperazine-2,5-dione
CID 64968919

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione?
The IUPAC name of 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione (CID 113495303) is 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione.
What is the SMILES notation for 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione?
The canonical SMILES for 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione is CCC(CSC)N1C(=O)C(C)(C)NC(=O)C1C.
What is the InChIKey of 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione?
The InChIKey is PHZWHUZIOMBRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-6-9(7-17-5)14-8(2)10(15)13-12(3,4)11(14)16/h8-9H,6-7H2,1-5H3,(H,13,15).
What are the key properties of 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione?
3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione has a molecular weight of 258.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-1-(1-methylsulfanylbutan-2-yl)piperazine-2,5-dione is sourced from PubChem (CID 113495303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).