S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate

C17H23NOS — CID 170480914

IUPACS-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C17H23NOS/c1-14(19)20-13-3-2-4-15-5-7-16(8-6-15)17-9-11-18-12-10-17/h2,4-8,17-18H,3,9-13H2,1H3
InChIKeyMVVGLMFLICRGPF-UHFFFAOYSA-N
MW289.44 g/mol
LogP3.84
Rot. Bonds5

About S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate

S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480914) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate
PubChem CID170480914
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC NameS-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C17H23NOS/c1-14(19)20-13-3-2-4-15-5-7-16(8-6-15)17-9-11-18-12-10-17/h2,4-8,17-18H,3,9-13H2,1H3
InChIKeyMVVGLMFLICRGPF-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate (CID 170480914) is S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate?
The InChIKey is MVVGLMFLICRGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-14(19)20-13-3-2-4-15-5-7-16(8-6-15)17-9-11-18-12-10-17/h2,4-8,17-18H,3,9-13H2,1H3.
What are the key properties of S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate?
S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate has a molecular weight of 289.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).