1-(methyldisulfanyl)-4-methylsulfonylpiperazine

C6H14N2O2S3 — CID 138603718

IUPAC1-(methyldisulfanyl)-4-methylsulfonylpiperazine
SMILESCSSN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C6H14N2O2S3/c1-11-12-7-3-5-8(6-4-7)13(2,9)10/h3-6H2,1-2H3
InChIKeyUYYWSTZEPABSJU-UHFFFAOYSA-N
MW242.39 g/mol
LogP0.49
Rot. Bonds3

About 1-(methyldisulfanyl)-4-methylsulfonylpiperazine

1-(methyldisulfanyl)-4-methylsulfonylpiperazine (PubChem CID 138603718) has the molecular formula C6H14N2O2S3 and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-(methyldisulfanyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(methyldisulfanyl)-4-methylsulfonylpiperazine
PubChem CID138603718
Molecular FormulaC6H14N2O2S3
Molecular Weight242.39 g/mol
Exact Mass242.02
IUPAC Name1-(methyldisulfanyl)-4-methylsulfonylpiperazine
SMILESCSSN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C6H14N2O2S3/c1-11-12-7-3-5-8(6-4-7)13(2,9)10/h3-6H2,1-2H3
InChIKeyUYYWSTZEPABSJU-UHFFFAOYSA-N
XLogP0.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methyldisulfanyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(methyldisulfanyl)-4-methylsulfonylpiperazine (CID 138603718) is 1-(methyldisulfanyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(methyldisulfanyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(methyldisulfanyl)-4-methylsulfonylpiperazine is CSSN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(methyldisulfanyl)-4-methylsulfonylpiperazine?
The InChIKey is UYYWSTZEPABSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S3/c1-11-12-7-3-5-8(6-4-7)13(2,9)10/h3-6H2,1-2H3.
What are the key properties of 1-(methyldisulfanyl)-4-methylsulfonylpiperazine?
1-(methyldisulfanyl)-4-methylsulfonylpiperazine has a molecular weight of 242.39 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 138603718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).