3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide

C12H22N2O2S — CID 117269273

IUPAC3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C/C=C\CN2CCNCC2)C1
InChIInChI=1S/C12H22N2O2S/c15-17(16)10-4-12(11-17)3-1-2-7-14-8-5-13-6-9-14/h1-2,12-13H,3-11H2/b2-1-
InChIKeyULAOYGOXKNNFRI-UPHRSURJSA-N
MW258.39 g/mol
LogP0.27
Rot. Bonds4

About 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide

3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide (PubChem CID 117269273) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide
PubChem CID117269273
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C/C=C\CN2CCNCC2)C1
InChIInChI=1S/C12H22N2O2S/c15-17(16)10-4-12(11-17)3-1-2-7-14-8-5-13-6-9-14/h1-2,12-13H,3-11H2/b2-1-
InChIKeyULAOYGOXKNNFRI-UPHRSURJSA-N
XLogP0.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
CID 131900132
4-(1,4-diazepan-1-ylmethyl)thiane 1,1-dioxide
CID 115100681
(E)-5-piperazin-1-ylpent-3-enal
CID 115013452
3-[(3-cyclohexylpiperazin-1-yl)methyl]thiolane 1,1-dioxide
CID 64953559
3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110300510
1-[(Z)-3-(1-methylpiperidin-3-yl)prop-2-enyl]piperazine
CID 117269290
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979
1-[(1,1-dioxothiolan-3-yl)methyl]piperidin-4-amine
CID 62133246
3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
CID 115101257
[1-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 64867746
(Z)-5-(1,1-dioxothian-4-yl)pent-3-enal
CID 117267477
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
CID 64949167

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide (CID 117269273) is 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C/C=C\CN2CCNCC2)C1.
What is the InChIKey of 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide?
The InChIKey is ULAOYGOXKNNFRI-UPHRSURJSA-N. The full InChI is InChI=1S/C12H22N2O2S/c15-17(16)10-4-12(11-17)3-1-2-7-14-8-5-13-6-9-14/h1-2,12-13H,3-11H2/b2-1-.
What are the key properties of 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide?
3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide has a molecular weight of 258.39 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-piperazin-1-ylbut-2-enyl]thiolane 1,1-dioxide is sourced from PubChem (CID 117269273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).