ethyl 2-bromo-5-chlorosulfanylbenzoate

C9H8BrClO2S — CID 144588362

IUPACethyl 2-bromo-5-chlorosulfanylbenzoate
SMILESCCOC(=O)c1cc(SCl)ccc1Br
InChIInChI=1S/C9H8BrClO2S/c1-2-13-9(12)7-5-6(14-11)3-4-8(7)10/h3-5H,2H2,1H3
InChIKeyVTRFNDNENZLEDL-UHFFFAOYSA-N
MW295.58 g/mol
LogP3.87
Rot. Bonds3

About ethyl 2-bromo-5-chlorosulfanylbenzoate

ethyl 2-bromo-5-chlorosulfanylbenzoate (PubChem CID 144588362) has the molecular formula C9H8BrClO2S and a molecular weight of 295.58 g/mol. Its IUPAC name is ethyl 2-bromo-5-chlorosulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-chlorosulfanylbenzoate
PubChem CID144588362
Molecular FormulaC9H8BrClO2S
Molecular Weight295.58 g/mol
Exact Mass293.91
IUPAC Nameethyl 2-bromo-5-chlorosulfanylbenzoate
SMILESCCOC(=O)c1cc(SCl)ccc1Br
InChIInChI=1S/C9H8BrClO2S/c1-2-13-9(12)7-5-6(14-11)3-4-8(7)10/h3-5H,2H2,1H3
InChIKeyVTRFNDNENZLEDL-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.58
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-bromo-5-chlorosulfanylbenzoate 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

ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-chlorosulfanylbenzoate?
The IUPAC name of ethyl 2-bromo-5-chlorosulfanylbenzoate (CID 144588362) is ethyl 2-bromo-5-chlorosulfanylbenzoate.
What is the SMILES notation for ethyl 2-bromo-5-chlorosulfanylbenzoate?
The canonical SMILES for ethyl 2-bromo-5-chlorosulfanylbenzoate is CCOC(=O)c1cc(SCl)ccc1Br.
What is the InChIKey of ethyl 2-bromo-5-chlorosulfanylbenzoate?
The InChIKey is VTRFNDNENZLEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2S/c1-2-13-9(12)7-5-6(14-11)3-4-8(7)10/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-bromo-5-chlorosulfanylbenzoate?
ethyl 2-bromo-5-chlorosulfanylbenzoate has a molecular weight of 295.58 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-chlorosulfanylbenzoate is sourced from PubChem (CID 144588362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).