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

C12H18ClNOS — CID 45266269

IUPAC1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride
SMILESO=C1CCCN1CC#CC[S+]1CCCC1.[Cl-]
InChIInChI=1S/C12H18NOS.ClH/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15;/h3-11H2;1H/q+1;/p-1
InChIKeyMKJUTNCLGUGDSM-UHFFFAOYSA-M
MW259.80 g/mol
LogP-1.97
Rot. Bonds2

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

1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride (PubChem CID 45266269) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride.

Molecular Properties

Compound Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride
PubChem CID45266269
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride
SMILESO=C1CCCN1CC#CC[S+]1CCCC1.[Cl-]
InChIInChI=1S/C12H18NOS.ClH/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15;/h3-11H2;1H/q+1;/p-1
InChIKeyMKJUTNCLGUGDSM-UHFFFAOYSA-M
XLogP-1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 5-1.97
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'}

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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 chloride?
The IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride (CID 45266269) is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride.
What is the SMILES notation for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride?
The canonical SMILES for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride is O=C1CCCN1CC#CC[S+]1CCCC1.[Cl-].
What is the InChIKey of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride?
The InChIKey is MKJUTNCLGUGDSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NOS.ClH/c14-12-6-5-8-13(12)7-1-2-9-15-10-3-4-11-15;/h3-11H2;1H/q+1;/p-1.
What are the key properties of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride?
1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride has a molecular weight of 259.80 g/mol, XLogP of -1.97, 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 chloride is sourced from PubChem (CID 45266269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).