1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one

C12H18NOS+ — CID 3066677

IUPAC1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#CC[S+]1CCCC1
InChIInChI=1S/C12H18NOS/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15/h3-11H2/q+1
InChIKeySQWHQQSZBDNYFU-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.02
Rot. Bonds2

About 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one

1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 3066677) has the molecular formula C12H18NOS+ and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID3066677
Molecular FormulaC12H18NOS+
Molecular Weight224.35 g/mol
Exact Mass224.11
IUPAC Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#CC[S+]1CCCC1
InChIInChI=1S/C12H18NOS/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15/h3-11H2/q+1
InChIKeySQWHQQSZBDNYFU-UHFFFAOYSA-N
XLogP1.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 3066677) is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one is O=C1CCCN1CC#CC[S+]1CCCC1.
What is the InChIKey of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is SQWHQQSZBDNYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NOS/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15/h3-11H2/q+1.
What are the key properties of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one?
1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 3066677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).