1-(2-propylsulfanylethynyl)piperazine

C9H16N2S — CID 134987593

IUPAC1-(2-propylsulfanylethynyl)piperazine
SMILESCCCSC#CN1CCNCC1
InChIInChI=1S/C9H16N2S/c1-2-8-12-9-7-11-5-3-10-4-6-11/h10H,2-6,8H2,1H3
InChIKeyGBRTWQPZPCQSLA-UHFFFAOYSA-N
MW184.31 g/mol
LogP0.95
Rot. Bonds2

About 1-(2-propylsulfanylethynyl)piperazine

1-(2-propylsulfanylethynyl)piperazine (PubChem CID 134987593) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1-(2-propylsulfanylethynyl)piperazine.

Molecular Properties

Compound Name1-(2-propylsulfanylethynyl)piperazine
PubChem CID134987593
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1-(2-propylsulfanylethynyl)piperazine
SMILESCCCSC#CN1CCNCC1
InChIInChI=1S/C9H16N2S/c1-2-8-12-9-7-11-5-3-10-4-6-11/h10H,2-6,8H2,1H3
InChIKeyGBRTWQPZPCQSLA-UHFFFAOYSA-N
XLogP0.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfanylethynyl)piperazine?
The IUPAC name of 1-(2-propylsulfanylethynyl)piperazine (CID 134987593) is 1-(2-propylsulfanylethynyl)piperazine.
What is the SMILES notation for 1-(2-propylsulfanylethynyl)piperazine?
The canonical SMILES for 1-(2-propylsulfanylethynyl)piperazine is CCCSC#CN1CCNCC1.
What is the InChIKey of 1-(2-propylsulfanylethynyl)piperazine?
The InChIKey is GBRTWQPZPCQSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-2-8-12-9-7-11-5-3-10-4-6-11/h10H,2-6,8H2,1H3.
What are the key properties of 1-(2-propylsulfanylethynyl)piperazine?
1-(2-propylsulfanylethynyl)piperazine has a molecular weight of 184.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfanylethynyl)piperazine is sourced from PubChem (CID 134987593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).