4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride

C6H13ClN2O3S — CID 175152315

IUPAC4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride
SMILESCS(=O)(=O)N1CCN(C=O)CC1.Cl
InChIInChI=1S/C6H12N2O3S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h6H,2-5H2,1H3;1H
InChIKeyJLBAQUHUQOJVIN-UHFFFAOYSA-N
MW228.70 g/mol
LogP-0.86
Rot. Bonds2

About 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride

4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride (PubChem CID 175152315) has the molecular formula C6H13ClN2O3S and a molecular weight of 228.70 g/mol. Its IUPAC name is 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride
PubChem CID175152315
Molecular FormulaC6H13ClN2O3S
Molecular Weight228.70 g/mol
Exact Mass228.03
IUPAC Name4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride
SMILESCS(=O)(=O)N1CCN(C=O)CC1.Cl
InChIInChI=1S/C6H12N2O3S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h6H,2-5H2,1H3;1H
InChIKeyJLBAQUHUQOJVIN-UHFFFAOYSA-N
XLogP-0.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride?
The IUPAC name of 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride (CID 175152315) is 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride.
What is the SMILES notation for 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride?
The canonical SMILES for 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride is CS(=O)(=O)N1CCN(C=O)CC1.Cl.
What is the InChIKey of 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride?
The InChIKey is JLBAQUHUQOJVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S.ClH/c1-12(10,11)8-4-2-7(6-9)3-5-8;/h6H,2-5H2,1H3;1H.
What are the key properties of 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride?
4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride has a molecular weight of 228.70 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylpiperazine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 175152315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).