S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate

C15H22N2O2S — CID 15086806

IUPACS-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCN(CC#CCN2CCCCC2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-13(18)20-14-7-12-17(15(14)19)11-6-5-10-16-8-3-2-4-9-16/h14H,2-4,7-12H2,1H3/t14-/m0/s1
InChIKeyYENONHANIIYFPO-AWEZNQCLSA-N
MW294.42 g/mol
LogP1.36
Rot. Bonds3

About S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate

S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 15086806) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate
PubChem CID15086806
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameS-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCN(CC#CCN2CCCCC2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-13(18)20-14-7-12-17(15(14)19)11-6-5-10-16-8-3-2-4-9-16/h14H,2-4,7-12H2,1H3/t14-/m0/s1
InChIKeyYENONHANIIYFPO-AWEZNQCLSA-N
XLogP1.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate (CID 15086806) is S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1CCN(CC#CCN2CCCCC2)C1=O.
What is the InChIKey of S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is YENONHANIIYFPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-13(18)20-14-7-12-17(15(14)19)11-6-5-10-16-8-3-2-4-9-16/h14H,2-4,7-12H2,1H3/t14-/m0/s1.
What are the key properties of S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate?
S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 294.42 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S)-2-oxo-1-(4-piperidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 15086806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).