(3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide

C8H18N2O2S+2 — CID 7129120

IUPAC(3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H]([NH+]2CC[NH2+]CC2)C1
InChIInChI=1S/C8H16N2O2S/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10/h8-9H,1-7H2/p+2/t8-/m0/s1
InChIKeyCNOXWQHELZMCQH-QMMMGPOBSA-P
MW206.31 g/mol
LogP-3.36
Rot. Bonds1

About (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide

(3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide (PubChem CID 7129120) has the molecular formula C8H18N2O2S+2 and a molecular weight of 206.31 g/mol. Its IUPAC name is (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide
PubChem CID7129120
Molecular FormulaC8H18N2O2S+2
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name(3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H]([NH+]2CC[NH2+]CC2)C1
InChIInChI=1S/C8H16N2O2S/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10/h8-9H,1-7H2/p+2/t8-/m0/s1
InChIKeyCNOXWQHELZMCQH-QMMMGPOBSA-P
XLogP-3.36
TPSA55.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-3.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide?
The IUPAC name of (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide (CID 7129120) is (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide is O=S1(=O)CC[C@H]([NH+]2CC[NH2+]CC2)C1.
What is the InChIKey of (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide?
The InChIKey is CNOXWQHELZMCQH-QMMMGPOBSA-P. The full InChI is InChI=1S/C8H16N2O2S/c11-13(12)6-1-8(7-13)10-4-2-9-3-5-10/h8-9H,1-7H2/p+2/t8-/m0/s1.
What are the key properties of (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide?
(3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide has a molecular weight of 206.31 g/mol, XLogP of -3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazine-1,4-diium-1-ylthiolane 1,1-dioxide is sourced from PubChem (CID 7129120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).