3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride

C8H18Cl2N2O2S — CID 67550098

IUPAC3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride
SMILESO=S1(=O)CCC([NH+]2CC[NH2+]CC2)C1.[Cl-].[Cl-]
InChIInChI=1S/C8H16N2O2S.2ClH/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10;;/h8-9H,1-7H2;2*1H
InChIKeyHQSKULSOPQPFDJ-UHFFFAOYSA-N
MW277.22 g/mol
LogP-9.36
Rot. Bonds1

About 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride

3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride (PubChem CID 67550098) has the molecular formula C8H18Cl2N2O2S and a molecular weight of 277.22 g/mol. Its IUPAC name is 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride.

Molecular Properties

Compound Name3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride
PubChem CID67550098
Molecular FormulaC8H18Cl2N2O2S
Molecular Weight277.22 g/mol
Exact Mass276.05
IUPAC Name3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride
SMILESO=S1(=O)CCC([NH+]2CC[NH2+]CC2)C1.[Cl-].[Cl-]
InChIInChI=1S/C8H16N2O2S.2ClH/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10;;/h8-9H,1-7H2;2*1H
InChIKeyHQSKULSOPQPFDJ-UHFFFAOYSA-N
XLogP-9.36
TPSA55.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-9.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride?
The IUPAC name of 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride (CID 67550098) is 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride.
What is the SMILES notation for 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride?
The canonical SMILES for 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride is O=S1(=O)CCC([NH+]2CC[NH2+]CC2)C1.[Cl-].[Cl-].
What is the InChIKey of 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride?
The InChIKey is HQSKULSOPQPFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S.2ClH/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10;;/h8-9H,1-7H2;2*1H.
What are the key properties of 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride?
3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride has a molecular weight of 277.22 g/mol, XLogP of -9.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide dichloride is sourced from PubChem (CID 67550098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).