2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium

C15H32NS+ — CID 166750034

IUPAC2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium
SMILESC=C(CC)SCC[N+](CC)(CCC)CCCC
InChIInChI=1S/C15H32NS/c1-6-10-12-16(9-4,11-7-2)13-14-17-15(5)8-3/h5-14H2,1-4H3/q+1
InChIKeyQQVISWJROVCXEG-UHFFFAOYSA-N
MW258.49 g/mol
LogP4.69
Rot. Bonds11

About 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium

2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium (PubChem CID 166750034) has the molecular formula C15H32NS+ and a molecular weight of 258.49 g/mol. Its IUPAC name is 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium.

Molecular Properties

Compound Name2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium
PubChem CID166750034
Molecular FormulaC15H32NS+
Molecular Weight258.49 g/mol
Exact Mass258.22
IUPAC Name2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium
SMILESC=C(CC)SCC[N+](CC)(CCC)CCCC
InChIInChI=1S/C15H32NS/c1-6-10-12-16(9-4,11-7-2)13-14-17-15(5)8-3/h5-14H2,1-4H3/q+1
InChIKeyQQVISWJROVCXEG-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium?
The IUPAC name of 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium (CID 166750034) is 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium.
What is the SMILES notation for 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium?
The canonical SMILES for 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium is C=C(CC)SCC[N+](CC)(CCC)CCCC.
What is the InChIKey of 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium?
The InChIKey is QQVISWJROVCXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32NS/c1-6-10-12-16(9-4,11-7-2)13-14-17-15(5)8-3/h5-14H2,1-4H3/q+1.
What are the key properties of 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium?
2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium has a molecular weight of 258.49 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-ylsulfanylethyl-butyl-ethyl-propylazanium is sourced from PubChem (CID 166750034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).