5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole

C12H13BrN2OS — CID 53320501

IUPAC5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
SMILESCSc1ccc(OCc2ncc(Br)n2C)cc1
InChIInChI=1S/C12H13BrN2OS/c1-15-11(13)7-14-12(15)8-16-9-3-5-10(17-2)6-4-9/h3-7H,8H2,1-2H3
InChIKeyBYSIUFUXCBUQSU-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.48
Rot. Bonds4

About 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole

5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole (PubChem CID 53320501) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole.

Molecular Properties

Compound Name5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
PubChem CID53320501
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole
SMILESCSc1ccc(OCc2ncc(Br)n2C)cc1
InChIInChI=1S/C12H13BrN2OS/c1-15-11(13)7-14-12(15)8-16-9-3-5-10(17-2)6-4-9/h3-7H,8H2,1-2H3
InChIKeyBYSIUFUXCBUQSU-UHFFFAOYSA-N
XLogP3.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
The IUPAC name of 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole (CID 53320501) is 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole.
What is the SMILES notation for 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
The canonical SMILES for 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole is CSc1ccc(OCc2ncc(Br)n2C)cc1.
What is the InChIKey of 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
The InChIKey is BYSIUFUXCBUQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-15-11(13)7-14-12(15)8-16-9-3-5-10(17-2)6-4-9/h3-7H,8H2,1-2H3.
What are the key properties of 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole?
5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole has a molecular weight of 313.22 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-2-[(4-methylsulfanylphenoxy)methyl]imidazole is sourced from PubChem (CID 53320501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).