triethyl(2-methylpropylsulfanylmethyl)azanium iodide

C11H26INS — CID 3026717

IUPACtriethyl(2-methylpropylsulfanylmethyl)azanium iodide
SMILESCC[N+](CC)(CC)CSCC(C)C.[I-]
InChIInChI=1S/C11H26NS.HI/c1-6-12(7-2,8-3)10-13-9-11(4)5;/h11H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyNXMYDQVBMBYENW-UHFFFAOYSA-M
MW331.31 g/mol
LogP0.21
Rot. Bonds7

About triethyl(2-methylpropylsulfanylmethyl)azanium iodide

triethyl(2-methylpropylsulfanylmethyl)azanium iodide (PubChem CID 3026717) has the molecular formula C11H26INS and a molecular weight of 331.31 g/mol. Its IUPAC name is triethyl(2-methylpropylsulfanylmethyl)azanium iodide.

Molecular Properties

Compound Nametriethyl(2-methylpropylsulfanylmethyl)azanium iodide
PubChem CID3026717
Molecular FormulaC11H26INS
Molecular Weight331.31 g/mol
Exact Mass331.08
IUPAC Nametriethyl(2-methylpropylsulfanylmethyl)azanium iodide
SMILESCC[N+](CC)(CC)CSCC(C)C.[I-]
InChIInChI=1S/C11H26NS.HI/c1-6-12(7-2,8-3)10-13-9-11(4)5;/h11H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyNXMYDQVBMBYENW-UHFFFAOYSA-M
XLogP0.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze triethyl(2-methylpropylsulfanylmethyl)azanium iodide 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 triethyl(2-methylpropylsulfanylmethyl)azanium iodide?
The IUPAC name of triethyl(2-methylpropylsulfanylmethyl)azanium iodide (CID 3026717) is triethyl(2-methylpropylsulfanylmethyl)azanium iodide.
What is the SMILES notation for triethyl(2-methylpropylsulfanylmethyl)azanium iodide?
The canonical SMILES for triethyl(2-methylpropylsulfanylmethyl)azanium iodide is CC[N+](CC)(CC)CSCC(C)C.[I-].
What is the InChIKey of triethyl(2-methylpropylsulfanylmethyl)azanium iodide?
The InChIKey is NXMYDQVBMBYENW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26NS.HI/c1-6-12(7-2,8-3)10-13-9-11(4)5;/h11H,6-10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of triethyl(2-methylpropylsulfanylmethyl)azanium iodide?
triethyl(2-methylpropylsulfanylmethyl)azanium iodide has a molecular weight of 331.31 g/mol, XLogP of 0.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(2-methylpropylsulfanylmethyl)azanium iodide is sourced from PubChem (CID 3026717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).