ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate

C15H12Br2O2S — CID 91877556

IUPACethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C15H12Br2O2S/c1-2-19-15(18)13-8-7-12(9-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3
InChIKeyCCSJQBOAPRTZMG-UHFFFAOYSA-N
MW416.13 g/mol
LogP5.54
Rot. Bonds4

About ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate

ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate (PubChem CID 91877556) has the molecular formula C15H12Br2O2S and a molecular weight of 416.13 g/mol. Its IUPAC name is ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
PubChem CID91877556
Molecular FormulaC15H12Br2O2S
Molecular Weight416.13 g/mol
Exact Mass413.89
IUPAC Nameethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C15H12Br2O2S/c1-2-19-15(18)13-8-7-12(9-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3
InChIKeyCCSJQBOAPRTZMG-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 2-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878069
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 2-bromo-5-chlorosulfanylbenzoate
CID 144588362
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate (CID 91877556) is ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc(Br)cc2)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate?
The InChIKey is CCSJQBOAPRTZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O2S/c1-2-19-15(18)13-8-7-12(9-14(13)17)20-11-5-3-10(16)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate?
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate has a molecular weight of 416.13 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate is sourced from PubChem (CID 91877556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).