1-(2-butylsulfanylethynyl)piperazine

C10H18N2S — CID 134920718

IUPAC1-(2-butylsulfanylethynyl)piperazine
SMILESCCCCSC#CN1CCNCC1
InChIInChI=1S/C10H18N2S/c1-2-3-9-13-10-8-12-6-4-11-5-7-12/h11H,2-7,9H2,1H3
InChIKeyDQBOIBZJPGCZDT-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.34
Rot. Bonds3

About 1-(2-butylsulfanylethynyl)piperazine

1-(2-butylsulfanylethynyl)piperazine (PubChem CID 134920718) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-(2-butylsulfanylethynyl)piperazine.

Molecular Properties

Compound Name1-(2-butylsulfanylethynyl)piperazine
PubChem CID134920718
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name1-(2-butylsulfanylethynyl)piperazine
SMILESCCCCSC#CN1CCNCC1
InChIInChI=1S/C10H18N2S/c1-2-3-9-13-10-8-12-6-4-11-5-7-12/h11H,2-7,9H2,1H3
InChIKeyDQBOIBZJPGCZDT-UHFFFAOYSA-N
XLogP1.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.34
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'}

Analyze 1-(2-butylsulfanylethynyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylethynyl)piperazine?
The IUPAC name of 1-(2-butylsulfanylethynyl)piperazine (CID 134920718) is 1-(2-butylsulfanylethynyl)piperazine.
What is the SMILES notation for 1-(2-butylsulfanylethynyl)piperazine?
The canonical SMILES for 1-(2-butylsulfanylethynyl)piperazine is CCCCSC#CN1CCNCC1.
What is the InChIKey of 1-(2-butylsulfanylethynyl)piperazine?
The InChIKey is DQBOIBZJPGCZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-2-3-9-13-10-8-12-6-4-11-5-7-12/h11H,2-7,9H2,1H3.
What are the key properties of 1-(2-butylsulfanylethynyl)piperazine?
1-(2-butylsulfanylethynyl)piperazine has a molecular weight of 198.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylethynyl)piperazine is sourced from PubChem (CID 134920718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).