ethyl 2-bromo-5-ethylsulfanylbenzoate

C11H13BrO2S — CID 91876306

IUPACethyl 2-bromo-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SCC)ccc1Br
InChIInChI=1S/C11H13BrO2S/c1-3-14-11(13)9-7-8(15-4-2)5-6-10(9)12/h5-7H,3-4H2,1-2H3
InChIKeyNVOLKIFDIKSUJD-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2-bromo-5-ethylsulfanylbenzoate

ethyl 2-bromo-5-ethylsulfanylbenzoate (PubChem CID 91876306) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is ethyl 2-bromo-5-ethylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-ethylsulfanylbenzoate
PubChem CID91876306
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Nameethyl 2-bromo-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(SCC)ccc1Br
InChIInChI=1S/C11H13BrO2S/c1-3-14-11(13)9-7-8(15-4-2)5-6-10(9)12/h5-7H,3-4H2,1-2H3
InChIKeyNVOLKIFDIKSUJD-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-bromo-5-chlorosulfanylbenzoate
CID 144588362
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-ethylsulfanylbenzoate?
The IUPAC name of ethyl 2-bromo-5-ethylsulfanylbenzoate (CID 91876306) is ethyl 2-bromo-5-ethylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-bromo-5-ethylsulfanylbenzoate?
The canonical SMILES for ethyl 2-bromo-5-ethylsulfanylbenzoate is CCOC(=O)c1cc(SCC)ccc1Br.
What is the InChIKey of ethyl 2-bromo-5-ethylsulfanylbenzoate?
The InChIKey is NVOLKIFDIKSUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-3-14-11(13)9-7-8(15-4-2)5-6-10(9)12/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-bromo-5-ethylsulfanylbenzoate?
ethyl 2-bromo-5-ethylsulfanylbenzoate has a molecular weight of 289.19 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-ethylsulfanylbenzoate is sourced from PubChem (CID 91876306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).