tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium

C10H18IN2OS+ — CID 147435207

IUPACtert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium
SMILESC[S+](OCCn1ccnc1I)C(C)(C)C
InChIInChI=1S/C10H18IN2OS/c1-10(2,3)15(4)14-8-7-13-6-5-12-9(13)11/h5-6H,7-8H2,1-4H3/q+1
InChIKeyDVDAMMIUEHUUFO-UHFFFAOYSA-N
MW341.24 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium

tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium (PubChem CID 147435207) has the molecular formula C10H18IN2OS+ and a molecular weight of 341.24 g/mol. Its IUPAC name is tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium.

Molecular Properties

Compound Nametert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium
PubChem CID147435207
Molecular FormulaC10H18IN2OS+
Molecular Weight341.24 g/mol
Exact Mass341.02
IUPAC Nametert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium
SMILESC[S+](OCCn1ccnc1I)C(C)(C)C
InChIInChI=1S/C10H18IN2OS/c1-10(2,3)15(4)14-8-7-13-6-5-12-9(13)11/h5-6H,7-8H2,1-4H3/q+1
InChIKeyDVDAMMIUEHUUFO-UHFFFAOYSA-N
XLogP2.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium 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 tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium?
The IUPAC name of tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium (CID 147435207) is tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium.
What is the SMILES notation for tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium?
The canonical SMILES for tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium is C[S+](OCCn1ccnc1I)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium?
The InChIKey is DVDAMMIUEHUUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18IN2OS/c1-10(2,3)15(4)14-8-7-13-6-5-12-9(13)11/h5-6H,7-8H2,1-4H3/q+1.
What are the key properties of tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium?
tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium has a molecular weight of 341.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(2-iodoimidazol-1-yl)ethoxy]-methylsulfanium is sourced from PubChem (CID 147435207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).