ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate

C12H21BrN2O3S — CID 139408882

IUPACethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(COCCS(C)(C)C)c(Br)n1
InChIInChI=1S/C12H21BrN2O3S/c1-5-18-11(16)10-8-15(12(13)14-10)9-17-6-7-19(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyMARRDFJWGCRZKQ-UHFFFAOYSA-N
MW353.28 g/mol
LogP2.49
Rot. Bonds7

About ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate

ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate (PubChem CID 139408882) has the molecular formula C12H21BrN2O3S and a molecular weight of 353.28 g/mol. Its IUPAC name is ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate
PubChem CID139408882
Molecular FormulaC12H21BrN2O3S
Molecular Weight353.28 g/mol
Exact Mass352.05
IUPAC Nameethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(COCCS(C)(C)C)c(Br)n1
InChIInChI=1S/C12H21BrN2O3S/c1-5-18-11(16)10-8-15(12(13)14-10)9-17-6-7-19(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyMARRDFJWGCRZKQ-UHFFFAOYSA-N
XLogP2.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-methyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-2-carboxamide
CID 146287752
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 6-bromo-8-(chloromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 156502979
ethyl 8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 57360969
ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate
CID 151437118
ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
CID 117272800
ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
CID 117272850
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 5-bromo-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134674811
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethyl 6-amino-7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 14761405
ethyl 6-bromopyridine-2-carboxylate
CID 2758810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate (CID 139408882) is ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate is CCOC(=O)c1cn(COCCS(C)(C)C)c(Br)n1.
What is the InChIKey of ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate?
The InChIKey is MARRDFJWGCRZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3S/c1-5-18-11(16)10-8-15(12(13)14-10)9-17-6-7-19(2,3)4/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate?
ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate has a molecular weight of 353.28 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate is sourced from PubChem (CID 139408882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).