1-(3-phenylsulfanylpropyl)piperazine

C13H20N2S — CID 2195492

IUPAC1-(3-phenylsulfanylpropyl)piperazine
SMILESc1ccc(SCCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N2S/c1-2-5-13(6-3-1)16-12-4-9-15-10-7-14-8-11-15/h1-3,5-6,14H,4,7-12H2
InChIKeyOCRHOKSHUVVCFL-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.07
Rot. Bonds5

About 1-(3-phenylsulfanylpropyl)piperazine

1-(3-phenylsulfanylpropyl)piperazine (PubChem CID 2195492) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(3-phenylsulfanylpropyl)piperazine.

Molecular Properties

Compound Name1-(3-phenylsulfanylpropyl)piperazine
PubChem CID2195492
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-(3-phenylsulfanylpropyl)piperazine
SMILESc1ccc(SCCCN2CCNCC2)cc1
InChIInChI=1S/C13H20N2S/c1-2-5-13(6-3-1)16-12-4-9-15-10-7-14-8-11-15/h1-3,5-6,14H,4,7-12H2
InChIKeyOCRHOKSHUVVCFL-UHFFFAOYSA-N
XLogP2.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
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-(3-phenylsulfanylpropyl)piperazine?
The IUPAC name of 1-(3-phenylsulfanylpropyl)piperazine (CID 2195492) is 1-(3-phenylsulfanylpropyl)piperazine.
What is the SMILES notation for 1-(3-phenylsulfanylpropyl)piperazine?
The canonical SMILES for 1-(3-phenylsulfanylpropyl)piperazine is c1ccc(SCCCN2CCNCC2)cc1.
What is the InChIKey of 1-(3-phenylsulfanylpropyl)piperazine?
The InChIKey is OCRHOKSHUVVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-5-13(6-3-1)16-12-4-9-15-10-7-14-8-11-15/h1-3,5-6,14H,4,7-12H2.
What are the key properties of 1-(3-phenylsulfanylpropyl)piperazine?
1-(3-phenylsulfanylpropyl)piperazine has a molecular weight of 236.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylsulfanylpropyl)piperazine is sourced from PubChem (CID 2195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).