1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine

C19H23ClN2S — CID 3459301

IUPAC1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine
SMILESClc1cccc(N2CCN(CCCSc3ccccc3)CC2)c1
InChIInChI=1S/C19H23ClN2S/c20-17-6-4-7-18(16-17)22-13-11-21(12-14-22)10-5-15-23-19-8-2-1-3-9-19/h1-4,6-9,16H,5,10-15H2
InChIKeyJMAUCCLXNCCVFU-UHFFFAOYSA-N
MW346.93 g/mol
LogP4.64
Rot. Bonds6

About 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine

1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine (PubChem CID 3459301) has the molecular formula C19H23ClN2S and a molecular weight of 346.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine
PubChem CID3459301
Molecular FormulaC19H23ClN2S
Molecular Weight346.93 g/mol
Exact Mass346.13
IUPAC Name1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine
SMILESClc1cccc(N2CCN(CCCSc3ccccc3)CC2)c1
InChIInChI=1S/C19H23ClN2S/c20-17-6-4-7-18(16-17)22-13-11-21(12-14-22)10-5-15-23-19-8-2-1-3-9-19/h1-4,6-9,16H,5,10-15H2
InChIKeyJMAUCCLXNCCVFU-UHFFFAOYSA-N
XLogP4.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.93
LogP ≤ 54.64
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-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine (CID 3459301) is 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine is Clc1cccc(N2CCN(CCCSc3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine?
The InChIKey is JMAUCCLXNCCVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2S/c20-17-6-4-7-18(16-17)22-13-11-21(12-14-22)10-5-15-23-19-8-2-1-3-9-19/h1-4,6-9,16H,5,10-15H2.
What are the key properties of 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine?
1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine has a molecular weight of 346.93 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(3-phenylsulfanylpropyl)piperazine is sourced from PubChem (CID 3459301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).