S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate

C16H22N2OS — CID 170480906

IUPACS-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-14(19)20-13-3-2-4-15-5-7-16(8-6-15)18-11-9-17-10-12-18/h2,4-8,17H,3,9-13H2,1H3
InChIKeyUJQXXOSUTJLNBJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.78
Rot. Bonds5

About S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate

S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate (PubChem CID 170480906) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate
PubChem CID170480906
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameS-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C16H22N2OS/c1-14(19)20-13-3-2-4-15-5-7-16(8-6-15)18-11-9-17-10-12-18/h2,4-8,17H,3,9-13H2,1H3
InChIKeyUJQXXOSUTJLNBJ-UHFFFAOYSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-piperazin-1-ylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate (CID 170480906) is S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate?
The InChIKey is UJQXXOSUTJLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-14(19)20-13-3-2-4-15-5-7-16(8-6-15)18-11-9-17-10-12-18/h2,4-8,17H,3,9-13H2,1H3.
What are the key properties of S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate?
S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate has a molecular weight of 290.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).