methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate

C11H13BrO2S — CID 102765689

IUPACmethyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
SMILESCCSCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C11H13BrO2S/c1-3-15-7-9-5-4-8(6-10(9)12)11(13)14-2/h4-6H,3,7H2,1-2H3
InChIKeyOLEJJUUESMQXDX-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.49
Rot. Bonds4

About methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate

methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate (PubChem CID 102765689) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
PubChem CID102765689
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Namemethyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
SMILESCCSCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C11H13BrO2S/c1-3-15-7-9-5-4-8(6-10(9)12)11(13)14-2/h4-6H,3,7H2,1-2H3
InChIKeyOLEJJUUESMQXDX-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821
methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
CID 102765801
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzoate
CID 102765942
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate (CID 102765689) is methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate is CCSCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate?
The InChIKey is OLEJJUUESMQXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-3-15-7-9-5-4-8(6-10(9)12)11(13)14-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate?
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate has a molecular weight of 289.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate is sourced from PubChem (CID 102765689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).