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

C12H18ClNO5S — CID 3066676

IUPAC1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate
SMILESO=C1CCCN1CC#CC[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H18NOS.ClHO4/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15;2-1(3,4)5/h3-11H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyUUCVYHHUQNZQRZ-UHFFFAOYSA-M
MW323.80 g/mol
LogP-3.73
Rot. Bonds2

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

1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate (PubChem CID 3066676) has the molecular formula C12H18ClNO5S and a molecular weight of 323.80 g/mol. Its IUPAC name is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate.

Molecular Properties

Compound Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate
PubChem CID3066676
Molecular FormulaC12H18ClNO5S
Molecular Weight323.80 g/mol
Exact Mass323.06
IUPAC Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate
SMILESO=C1CCCN1CC#CC[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H18NOS.ClHO4/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15;2-1(3,4)5/h3-11H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyUUCVYHHUQNZQRZ-UHFFFAOYSA-M
XLogP-3.73
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 5-3.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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]pyrrolidin-2-one perchlorate?
The IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate (CID 3066676) is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate.
What is the SMILES notation for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate?
The canonical SMILES for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate is O=C1CCCN1CC#CC[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate?
The InChIKey is UUCVYHHUQNZQRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NOS.ClHO4/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15;2-1(3,4)5/h3-11H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate?
1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one perchlorate has a molecular weight of 323.80 g/mol, XLogP of -3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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 perchlorate is sourced from PubChem (CID 3066676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).