1-but-3-enylsulfonyl-2-ethynylpiperazine

C10H16N2O2S — CID 123568237

IUPAC1-but-3-enylsulfonyl-2-ethynylpiperazine
SMILESC#CC1CNCCN1S(=O)(=O)CCC=C
InChIInChI=1S/C10H16N2O2S/c1-3-5-8-15(13,14)12-7-6-11-9-10(12)4-2/h2-3,10-11H,1,5-9H2
InChIKeyCOQSIFQWDXYBTA-UHFFFAOYSA-N
MW228.32 g/mol
LogP-0.20
Rot. Bonds4

About 1-but-3-enylsulfonyl-2-ethynylpiperazine

1-but-3-enylsulfonyl-2-ethynylpiperazine (PubChem CID 123568237) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-2-ethynylpiperazine.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-2-ethynylpiperazine
PubChem CID123568237
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name1-but-3-enylsulfonyl-2-ethynylpiperazine
SMILESC#CC1CNCCN1S(=O)(=O)CCC=C
InChIInChI=1S/C10H16N2O2S/c1-3-5-8-15(13,14)12-7-6-11-9-10(12)4-2/h2-3,10-11H,1,5-9H2
InChIKeyCOQSIFQWDXYBTA-UHFFFAOYSA-N
XLogP-0.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-2-ethynylpiperazine?
The IUPAC name of 1-but-3-enylsulfonyl-2-ethynylpiperazine (CID 123568237) is 1-but-3-enylsulfonyl-2-ethynylpiperazine.
What is the SMILES notation for 1-but-3-enylsulfonyl-2-ethynylpiperazine?
The canonical SMILES for 1-but-3-enylsulfonyl-2-ethynylpiperazine is C#CC1CNCCN1S(=O)(=O)CCC=C.
What is the InChIKey of 1-but-3-enylsulfonyl-2-ethynylpiperazine?
The InChIKey is COQSIFQWDXYBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-5-8-15(13,14)12-7-6-11-9-10(12)4-2/h2-3,10-11H,1,5-9H2.
What are the key properties of 1-but-3-enylsulfonyl-2-ethynylpiperazine?
1-but-3-enylsulfonyl-2-ethynylpiperazine has a molecular weight of 228.32 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-2-ethynylpiperazine is sourced from PubChem (CID 123568237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).