1-phenylsulfanylpiperazine

C10H14N2S — CID 21446130

IUPAC1-phenylsulfanylpiperazine
SMILESc1ccc(SN2CCNCC2)cc1
InChIInChI=1S/C10H14N2S/c1-2-4-10(5-3-1)13-12-8-6-11-7-9-12/h1-5,11H,6-9H2
InChIKeyGYWUIYAVZKGKOE-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.60
Rot. Bonds2

About 1-phenylsulfanylpiperazine

1-phenylsulfanylpiperazine (PubChem CID 21446130) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-phenylsulfanylpiperazine.

Molecular Properties

Compound Name1-phenylsulfanylpiperazine
PubChem CID21446130
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name1-phenylsulfanylpiperazine
SMILESc1ccc(SN2CCNCC2)cc1
InChIInChI=1S/C10H14N2S/c1-2-4-10(5-3-1)13-12-8-6-11-7-9-12/h1-5,11H,6-9H2
InChIKeyGYWUIYAVZKGKOE-UHFFFAOYSA-N
XLogP1.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.60
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-phenylsulfanylpiperazine?
The IUPAC name of 1-phenylsulfanylpiperazine (CID 21446130) is 1-phenylsulfanylpiperazine.
What is the SMILES notation for 1-phenylsulfanylpiperazine?
The canonical SMILES for 1-phenylsulfanylpiperazine is c1ccc(SN2CCNCC2)cc1.
What is the InChIKey of 1-phenylsulfanylpiperazine?
The InChIKey is GYWUIYAVZKGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-2-4-10(5-3-1)13-12-8-6-11-7-9-12/h1-5,11H,6-9H2.
What are the key properties of 1-phenylsulfanylpiperazine?
1-phenylsulfanylpiperazine has a molecular weight of 194.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylpiperazine is sourced from PubChem (CID 21446130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).