3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione

C12H22N2O2S — CID 113474635

IUPAC3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
SMILESCSCCCN1C(=O)C(C)(C)NC(=O)C1(C)C
InChIInChI=1S/C12H22N2O2S/c1-11(2)10(16)14(7-6-8-17-5)12(3,4)9(15)13-11/h6-8H2,1-5H3,(H,13,15)
InChIKeyOJOJQIYWCLDUCH-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.26
Rot. Bonds4

About 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione

3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione (PubChem CID 113474635) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
PubChem CID113474635
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
SMILESCSCCCN1C(=O)C(C)(C)NC(=O)C1(C)C
InChIInChI=1S/C12H22N2O2S/c1-11(2)10(16)14(7-6-8-17-5)12(3,4)9(15)13-11/h6-8H2,1-5H3,(H,13,15)
InChIKeyOJOJQIYWCLDUCH-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,6,6-tetramethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
CID 116627644
3,3,6,6-tetramethyl-1-(3-phenylpropyl)piperazine-2,5-dione
CID 64901606
3,3,6,6-tetramethyl-1-(3,3,3-trifluoropropyl)piperazine-2,5-dione
CID 64902187
6-ethyl-3,3,6-trimethyl-1-pentylpiperazine-2,5-dione
CID 64903530
6-cyclopropyl-3,3-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
CID 113474633
6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
CID 113474617
3,3,6,6-tetramethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione
CID 64901227
3-ethyl-1-(3-ethylsulfonylpropyl)-3,6,6-trimethylpiperazine-2,5-dione
CID 65096272
7-(3-methylsulfanylpropyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112600864
1-butyl-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880416
3,3-dimethyl-4-(4-methylpentyl)-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 83149403
6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83256993

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
The IUPAC name of 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione (CID 113474635) is 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione is CSCCCN1C(=O)C(C)(C)NC(=O)C1(C)C.
What is the InChIKey of 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
The InChIKey is OJOJQIYWCLDUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-11(2)10(16)14(7-6-8-17-5)12(3,4)9(15)13-11/h6-8H2,1-5H3,(H,13,15).
What are the key properties of 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione has a molecular weight of 258.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 113474635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).