3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine

C10H20N2O2S — CID 118401496

IUPAC3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine
SMILESCC1CN(C/C=C/S(C)(=O)=O)CC(C)N1
InChIInChI=1S/C10H20N2O2S/c1-9-7-12(8-10(2)11-9)5-4-6-15(3,13)14/h4,6,9-11H,5,7-8H2,1-3H3/b6-4+
InChIKeyCUMHBAHPVLSTBR-GQCTYLIASA-N
MW232.35 g/mol
LogP0.23
Rot. Bonds3

About 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine

3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine (PubChem CID 118401496) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine.

Molecular Properties

Compound Name3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine
PubChem CID118401496
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine
SMILESCC1CN(C/C=C/S(C)(=O)=O)CC(C)N1
InChIInChI=1S/C10H20N2O2S/c1-9-7-12(8-10(2)11-9)5-4-6-15(3,13)14/h4,6,9-11H,5,7-8H2,1-3H3/b6-4+
InChIKeyCUMHBAHPVLSTBR-GQCTYLIASA-N
XLogP0.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine?
The IUPAC name of 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine (CID 118401496) is 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine.
What is the SMILES notation for 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine?
The canonical SMILES for 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine is CC1CN(C/C=C/S(C)(=O)=O)CC(C)N1.
What is the InChIKey of 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine?
The InChIKey is CUMHBAHPVLSTBR-GQCTYLIASA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-9-7-12(8-10(2)11-9)5-4-6-15(3,13)14/h4,6,9-11H,5,7-8H2,1-3H3/b6-4+.
What are the key properties of 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine?
3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine has a molecular weight of 232.35 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(E)-3-methylsulfonylprop-2-enyl]piperazine is sourced from PubChem (CID 118401496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).