3-but-3-ynylsulfonylpyrazin-1-ium

C8H9N2O2S+ — CID 23255304

IUPAC3-but-3-ynylsulfonylpyrazin-1-ium
SMILESC#CCCS(=O)(=O)c1c[nH+]ccn1
InChIInChI=1S/C8H8N2O2S/c1-2-3-6-13(11,12)8-7-9-4-5-10-8/h1,4-5,7H,3,6H2/p+1
InChIKeyZOVZXUATNMTKKI-UHFFFAOYSA-O
MW197.24 g/mol
LogP-0.31
Rot. Bonds3

About 3-but-3-ynylsulfonylpyrazin-1-ium

3-but-3-ynylsulfonylpyrazin-1-ium (PubChem CID 23255304) has the molecular formula C8H9N2O2S+ and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-but-3-ynylsulfonylpyrazin-1-ium.

Molecular Properties

Compound Name3-but-3-ynylsulfonylpyrazin-1-ium
PubChem CID23255304
Molecular FormulaC8H9N2O2S+
Molecular Weight197.24 g/mol
Exact Mass197.04
IUPAC Name3-but-3-ynylsulfonylpyrazin-1-ium
SMILESC#CCCS(=O)(=O)c1c[nH+]ccn1
InChIInChI=1S/C8H8N2O2S/c1-2-3-6-13(11,12)8-7-9-4-5-10-8/h1,4-5,7H,3,6H2/p+1
InChIKeyZOVZXUATNMTKKI-UHFFFAOYSA-O
XLogP-0.31
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynylsulfonylpyrazin-1-ium?
The IUPAC name of 3-but-3-ynylsulfonylpyrazin-1-ium (CID 23255304) is 3-but-3-ynylsulfonylpyrazin-1-ium.
What is the SMILES notation for 3-but-3-ynylsulfonylpyrazin-1-ium?
The canonical SMILES for 3-but-3-ynylsulfonylpyrazin-1-ium is C#CCCS(=O)(=O)c1c[nH+]ccn1.
What is the InChIKey of 3-but-3-ynylsulfonylpyrazin-1-ium?
The InChIKey is ZOVZXUATNMTKKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2O2S/c1-2-3-6-13(11,12)8-7-9-4-5-10-8/h1,4-5,7H,3,6H2/p+1.
What are the key properties of 3-but-3-ynylsulfonylpyrazin-1-ium?
3-but-3-ynylsulfonylpyrazin-1-ium has a molecular weight of 197.24 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynylsulfonylpyrazin-1-ium is sourced from PubChem (CID 23255304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).