1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride

C12H16ClNO2S — CID 45266299

IUPAC1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride
SMILESO=C1CCC(=O)N1CC#CC[S+]1CCCC1.[Cl-]
InChIInChI=1S/C12H16NO2S.ClH/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16;/h3-10H2;1H/q+1;/p-1
InChIKeyJGQUBZMZEMUNKY-UHFFFAOYSA-M
MW273.78 g/mol
LogP-2.45
Rot. Bonds2

About 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride

1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride (PubChem CID 45266299) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride.

Molecular Properties

Compound Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride
PubChem CID45266299
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride
SMILESO=C1CCC(=O)N1CC#CC[S+]1CCCC1.[Cl-]
InChIInChI=1S/C12H16NO2S.ClH/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16;/h3-10H2;1H/q+1;/p-1
InChIKeyJGQUBZMZEMUNKY-UHFFFAOYSA-M
XLogP-2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride?
The IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride (CID 45266299) is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride.
What is the SMILES notation for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride?
The canonical SMILES for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride is O=C1CCC(=O)N1CC#CC[S+]1CCCC1.[Cl-].
What is the InChIKey of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride?
The InChIKey is JGQUBZMZEMUNKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO2S.ClH/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16;/h3-10H2;1H/q+1;/p-1.
What are the key properties of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride?
1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride has a molecular weight of 273.78 g/mol, XLogP of -2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride is sourced from PubChem (CID 45266299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).