1-benzylsulfanylpiperazine

C11H16N2S — CID 143158923

IUPAC1-benzylsulfanylpiperazine
SMILESc1ccc(CSN2CCNCC2)cc1
InChIInChI=1S/C11H16N2S/c1-2-4-11(5-3-1)10-14-13-8-6-12-7-9-13/h1-5,12H,6-10H2
InChIKeyABGMLNVADZZJFP-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.74
Rot. Bonds3

About 1-benzylsulfanylpiperazine

1-benzylsulfanylpiperazine (PubChem CID 143158923) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-benzylsulfanylpiperazine.

Molecular Properties

Compound Name1-benzylsulfanylpiperazine
PubChem CID143158923
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1-benzylsulfanylpiperazine
SMILESc1ccc(CSN2CCNCC2)cc1
InChIInChI=1S/C11H16N2S/c1-2-4-11(5-3-1)10-14-13-8-6-12-7-9-13/h1-5,12H,6-10H2
InChIKeyABGMLNVADZZJFP-UHFFFAOYSA-N
XLogP1.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylpiperazine?
The IUPAC name of 1-benzylsulfanylpiperazine (CID 143158923) is 1-benzylsulfanylpiperazine.
What is the SMILES notation for 1-benzylsulfanylpiperazine?
The canonical SMILES for 1-benzylsulfanylpiperazine is c1ccc(CSN2CCNCC2)cc1.
What is the InChIKey of 1-benzylsulfanylpiperazine?
The InChIKey is ABGMLNVADZZJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-2-4-11(5-3-1)10-14-13-8-6-12-7-9-13/h1-5,12H,6-10H2.
What are the key properties of 1-benzylsulfanylpiperazine?
1-benzylsulfanylpiperazine has a molecular weight of 208.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylpiperazine is sourced from PubChem (CID 143158923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).