1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine

C11H18N2O2S — CID 165018197

IUPAC1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C2=CC=CCC2)CC1
InChIInChI=1S/C11H18N2O2S/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-3,5H,4,6-10H2,1H3
InChIKeyKTIICUQUYUHLGT-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.80
Rot. Bonds2

About 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine

1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine (PubChem CID 165018197) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine
PubChem CID165018197
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(C2=CC=CCC2)CC1
InChIInChI=1S/C11H18N2O2S/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-3,5H,4,6-10H2,1H3
InChIKeyKTIICUQUYUHLGT-UHFFFAOYSA-N
XLogP0.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine (CID 165018197) is 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(C2=CC=CCC2)CC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine?
The InChIKey is KTIICUQUYUHLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-3,5H,4,6-10H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine?
1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine has a molecular weight of 242.34 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-4-methylsulfonylpiperazine is sourced from PubChem (CID 165018197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).