S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate

C11H17NOS — CID 14435577

IUPACS-(4-piperidin-1-ylbut-2-ynyl) ethanethioate
SMILESCC(=O)SCC#CCN1CCCCC1
InChIInChI=1S/C11H17NOS/c1-11(13)14-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-10H2,1H3
InChIKeyGYMPWDBECNNQFA-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.76
Rot. Bonds2

About S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate

S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate (PubChem CID 14435577) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate.

Molecular Properties

Compound NameS-(4-piperidin-1-ylbut-2-ynyl) ethanethioate
PubChem CID14435577
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC NameS-(4-piperidin-1-ylbut-2-ynyl) ethanethioate
SMILESCC(=O)SCC#CCN1CCCCC1
InChIInChI=1S/C11H17NOS/c1-11(13)14-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-10H2,1H3
InChIKeyGYMPWDBECNNQFA-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-piperidin-1-ylbut-2-ynyl) ethanethioate?
The IUPAC name of S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate (CID 14435577) is S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate.
What is the SMILES notation for S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate?
The canonical SMILES for S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate is CC(=O)SCC#CCN1CCCCC1.
What is the InChIKey of S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate?
The InChIKey is GYMPWDBECNNQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-11(13)14-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-10H2,1H3.
What are the key properties of S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate?
S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate has a molecular weight of 211.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-piperidin-1-ylbut-2-ynyl) ethanethioate is sourced from PubChem (CID 14435577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).