2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C13H12Br2N2O2S — CID 81336771

IUPAC2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cc(Br)c(-n2cc(C)nc2SCC(=O)O)c(Br)c1
InChIInChI=1S/C13H12Br2N2O2S/c1-7-3-9(14)12(10(15)4-7)17-5-8(2)16-13(17)20-6-11(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyHBCDKYXRBIRTMG-UHFFFAOYSA-N
MW420.13 g/mol
LogP4.19
Rot. Bonds4

About 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336771) has the molecular formula C13H12Br2N2O2S and a molecular weight of 420.13 g/mol. Its IUPAC name is 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336771
Molecular FormulaC13H12Br2N2O2S
Molecular Weight420.13 g/mol
Exact Mass417.90
IUPAC Name2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cc(Br)c(-n2cc(C)nc2SCC(=O)O)c(Br)c1
InChIInChI=1S/C13H12Br2N2O2S/c1-7-3-9(14)12(10(15)4-7)17-5-8(2)16-13(17)20-6-11(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyHBCDKYXRBIRTMG-UHFFFAOYSA-N
XLogP4.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[1-(2,6-dibromo-4-methylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063655
2-[1-(4-bromo-3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 107576730
2-[1-(2-bromo-4-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343540
2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81335869
2-[1-[3-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 115378964
2-[1-(4-ethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337042
2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336856
2-[1-(3-iodo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 114257775
2-[1-[4-(dimethylamino)phenyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337221
2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337694
2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343102

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81336771) is 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cc(Br)c(-n2cc(C)nc2SCC(=O)O)c(Br)c1.
What is the InChIKey of 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is HBCDKYXRBIRTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S/c1-7-3-9(14)12(10(15)4-7)17-5-8(2)16-13(17)20-6-11(18)19/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 420.13 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dibromo-4-methylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).