1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one

C12H16N2OS — CID 19043561

IUPAC1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one
SMILESO=C1C(=S)CCN1CC#CCN1CCCC1
InChIInChI=1S/C12H16N2OS/c15-12-11(16)5-10-14(12)9-4-3-8-13-6-1-2-7-13/h1-2,5-10H2
InChIKeyZWSSSVQYUGRVTG-UHFFFAOYSA-N
MW236.34 g/mol
LogP0.69
Rot. Bonds2

About 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one

1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one (PubChem CID 19043561) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one
PubChem CID19043561
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one
SMILESO=C1C(=S)CCN1CC#CCN1CCCC1
InChIInChI=1S/C12H16N2OS/c15-12-11(16)5-10-14(12)9-4-3-8-13-6-1-2-7-13/h1-2,5-10H2
InChIKeyZWSSSVQYUGRVTG-UHFFFAOYSA-N
XLogP0.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one (CID 19043561) is 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one is O=C1C(=S)CCN1CC#CCN1CCCC1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one?
The InChIKey is ZWSSSVQYUGRVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c15-12-11(16)5-10-14(12)9-4-3-8-13-6-1-2-7-13/h1-2,5-10H2.
What are the key properties of 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one?
1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one has a molecular weight of 236.34 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylbut-2-ynyl)-3-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 19043561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).