2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C10H18BrClN2OS — CID 135157488

IUPAC2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cc(Br)nc1CCl
InChIInChI=1S/C10H18BrClN2OS/c1-16(2,3)5-4-15-8-14-7-9(11)13-10(14)6-12/h7H,4-6,8H2,1-3H3
InChIKeyNOAZDWPEPZUEKG-UHFFFAOYSA-N
MW329.69 g/mol
LogP3.05
Rot. Bonds6

About 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 135157488) has the molecular formula C10H18BrClN2OS and a molecular weight of 329.69 g/mol. Its IUPAC name is 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID135157488
Molecular FormulaC10H18BrClN2OS
Molecular Weight329.69 g/mol
Exact Mass328.00
IUPAC Name2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cc(Br)nc1CCl
InChIInChI=1S/C10H18BrClN2OS/c1-16(2,3)5-4-15-8-14-7-9(11)13-10(14)6-12/h7H,4-6,8H2,1-3H3
InChIKeyNOAZDWPEPZUEKG-UHFFFAOYSA-N
XLogP3.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.69
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 135157488) is 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1cc(Br)nc1CCl.
What is the InChIKey of 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is NOAZDWPEPZUEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrClN2OS/c1-16(2,3)5-4-15-8-14-7-9(11)13-10(14)6-12/h7H,4-6,8H2,1-3H3.
What are the key properties of 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 329.69 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(chloromethyl)imidazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 135157488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).