ethyl 2-bromo-3-methylsulfanylbenzoate

C10H11BrO2S — CID 91880914

IUPACethyl 2-bromo-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(SC)c1Br
InChIInChI=1S/C10H11BrO2S/c1-3-13-10(12)7-5-4-6-8(14-2)9(7)11/h4-6H,3H2,1-2H3
InChIKeyXNZBDIUCTAYBJR-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.35
Rot. Bonds3

About ethyl 2-bromo-3-methylsulfanylbenzoate

ethyl 2-bromo-3-methylsulfanylbenzoate (PubChem CID 91880914) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is ethyl 2-bromo-3-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-methylsulfanylbenzoate
PubChem CID91880914
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Nameethyl 2-bromo-3-methylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(SC)c1Br
InChIInChI=1S/C10H11BrO2S/c1-3-13-10(12)7-5-4-6-8(14-2)9(7)11/h4-6H,3H2,1-2H3
InChIKeyXNZBDIUCTAYBJR-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 3-ethylsulfanyl-2-iodobenzoate
CID 91876292
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117490533
ethyl 4-amino-2-bromo-3-methylbenzoate
CID 171020944
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 2,4-dimethyl-5-methylsulfanylbenzoate
CID 164892847

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-methylsulfanylbenzoate?
The IUPAC name of ethyl 2-bromo-3-methylsulfanylbenzoate (CID 91880914) is ethyl 2-bromo-3-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-bromo-3-methylsulfanylbenzoate?
The canonical SMILES for ethyl 2-bromo-3-methylsulfanylbenzoate is CCOC(=O)c1cccc(SC)c1Br.
What is the InChIKey of ethyl 2-bromo-3-methylsulfanylbenzoate?
The InChIKey is XNZBDIUCTAYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-3-13-10(12)7-5-4-6-8(14-2)9(7)11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-methylsulfanylbenzoate?
ethyl 2-bromo-3-methylsulfanylbenzoate has a molecular weight of 275.17 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-methylsulfanylbenzoate is sourced from PubChem (CID 91880914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).