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

C9H16BrClN2OS — CID 138712715

IUPAC2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cc(Cl)nc1Br
InChIInChI=1S/C9H16BrClN2OS/c1-15(2,3)5-4-14-7-13-6-8(11)12-9(13)10/h6H,4-5,7H2,1-3H3
InChIKeyHAIIEUKLJABTAD-UHFFFAOYSA-N
MW315.66 g/mol
LogP2.97
Rot. Bonds5

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

2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 138712715) has the molecular formula C9H16BrClN2OS and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID138712715
Molecular FormulaC9H16BrClN2OS
Molecular Weight315.66 g/mol
Exact Mass313.99
IUPAC Name2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cc(Cl)nc1Br
InChIInChI=1S/C9H16BrClN2OS/c1-15(2,3)5-4-14-7-13-6-8(11)12-9(13)10/h6H,4-5,7H2,1-3H3
InChIKeyHAIIEUKLJABTAD-UHFFFAOYSA-N
XLogP2.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (CID 138712715) is 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1cc(Cl)nc1Br.
What is the InChIKey of 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is HAIIEUKLJABTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrClN2OS/c1-15(2,3)5-4-14-7-13-6-8(11)12-9(13)10/h6H,4-5,7H2,1-3H3.
What are the key properties of 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 315.66 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 138712715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).