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

C12H16NO2S+ — CID 3066681

IUPAC1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC#CC[S+]1CCCC1
InChIInChI=1S/C12H16NO2S/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16/h3-10H2/q+1
InChIKeyUCGJUQWXWZCBRW-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.55
Rot. Bonds2

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

1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione (PubChem CID 3066681) has the molecular formula C12H16NO2S+ and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
PubChem CID3066681
Molecular FormulaC12H16NO2S+
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CC#CC[S+]1CCCC1
InChIInChI=1S/C12H16NO2S/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16/h3-10H2/q+1
InChIKeyUCGJUQWXWZCBRW-UHFFFAOYSA-N
XLogP0.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.55
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?
The IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione (CID 3066681) is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CC#CC[S+]1CCCC1.
What is the InChIKey of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
The InChIKey is UCGJUQWXWZCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO2S/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16/h3-10H2/q+1.
What are the key properties of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione?
1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione has a molecular weight of 238.33 g/mol, XLogP of 0.55, 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 is sourced from PubChem (CID 3066681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).