1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium

C12H22NS+ — CID 13248823

IUPAC1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C#CSCC)CCCCC1
InChIInChI=1S/C12H22NS/c1-3-8-13(11-12-14-4-2)9-6-5-7-10-13/h3-10H2,1-2H3/q+1
InChIKeyGSFNTGZDGZUBIB-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.07
Rot. Bonds3

About 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium

1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium (PubChem CID 13248823) has the molecular formula C12H22NS+ and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium.

Molecular Properties

Compound Name1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium
PubChem CID13248823
Molecular FormulaC12H22NS+
Molecular Weight212.38 g/mol
Exact Mass212.15
IUPAC Name1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium
SMILESCCC[N+]1(C#CSCC)CCCCC1
InChIInChI=1S/C12H22NS/c1-3-8-13(11-12-14-4-2)9-6-5-7-10-13/h3-10H2,1-2H3/q+1
InChIKeyGSFNTGZDGZUBIB-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium 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-ethylsulfanylethynyl)-1-propylpiperidin-1-ium?
The IUPAC name of 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium (CID 13248823) is 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium.
What is the SMILES notation for 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium?
The canonical SMILES for 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium is CCC[N+]1(C#CSCC)CCCCC1.
What is the InChIKey of 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium?
The InChIKey is GSFNTGZDGZUBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NS/c1-3-8-13(11-12-14-4-2)9-6-5-7-10-13/h3-10H2,1-2H3/q+1.
What are the key properties of 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium?
1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium has a molecular weight of 212.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethynyl)-1-propylpiperidin-1-ium is sourced from PubChem (CID 13248823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).