1-ethyl-4-(4-phenylsulfanylbutyl)piperazine

C16H26N2S — CID 2216158

IUPAC1-ethyl-4-(4-phenylsulfanylbutyl)piperazine
SMILESCCN1CCN(CCCCSc2ccccc2)CC1
InChIInChI=1S/C16H26N2S/c1-2-17-11-13-18(14-12-17)10-6-7-15-19-16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyWKSWMOULCOEZMU-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.20
Rot. Bonds7

About 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine

1-ethyl-4-(4-phenylsulfanylbutyl)piperazine (PubChem CID 2216158) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine.

Molecular Properties

Compound Name1-ethyl-4-(4-phenylsulfanylbutyl)piperazine
PubChem CID2216158
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-ethyl-4-(4-phenylsulfanylbutyl)piperazine
SMILESCCN1CCN(CCCCSc2ccccc2)CC1
InChIInChI=1S/C16H26N2S/c1-2-17-11-13-18(14-12-17)10-6-7-15-19-16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3
InChIKeyWKSWMOULCOEZMU-UHFFFAOYSA-N
XLogP3.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine?
The IUPAC name of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine (CID 2216158) is 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine.
What is the SMILES notation for 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine?
The canonical SMILES for 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine is CCN1CCN(CCCCSc2ccccc2)CC1.
What is the InChIKey of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine?
The InChIKey is WKSWMOULCOEZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-2-17-11-13-18(14-12-17)10-6-7-15-19-16-8-4-3-5-9-16/h3-5,8-9H,2,6-7,10-15H2,1H3.
What are the key properties of 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine?
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine has a molecular weight of 278.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-phenylsulfanylbutyl)piperazine is sourced from PubChem (CID 2216158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).