5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde

C8H11BrN2O2S — CID 13494114

IUPAC5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde
SMILESCCOCn1c(SC)nc(Br)c1C=O
InChIInChI=1S/C8H11BrN2O2S/c1-3-13-5-11-6(4-12)7(9)10-8(11)14-2/h4H,3,5H2,1-2H3
InChIKeyDHZNDHPYFFBZNB-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.17
Rot. Bonds5

About 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde

5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde (PubChem CID 13494114) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde
PubChem CID13494114
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde
SMILESCCOCn1c(SC)nc(Br)c1C=O
InChIInChI=1S/C8H11BrN2O2S/c1-3-13-5-11-6(4-12)7(9)10-8(11)14-2/h4H,3,5H2,1-2H3
InChIKeyDHZNDHPYFFBZNB-UHFFFAOYSA-N
XLogP2.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde?
The IUPAC name of 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde (CID 13494114) is 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde is CCOCn1c(SC)nc(Br)c1C=O.
What is the InChIKey of 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde?
The InChIKey is DHZNDHPYFFBZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-3-13-5-11-6(4-12)7(9)10-8(11)14-2/h4H,3,5H2,1-2H3.
What are the key properties of 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde?
5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde has a molecular weight of 279.16 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(ethoxymethyl)-2-methylsulfanylimidazole-4-carbaldehyde is sourced from PubChem (CID 13494114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).