2-methoxyethyl 4-bromo-2-sulfanylbenzoate

C10H11BrO3S — CID 107018497

IUPAC2-methoxyethyl 4-bromo-2-sulfanylbenzoate
SMILESCOCCOC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C10H11BrO3S/c1-13-4-5-14-10(12)8-3-2-7(11)6-9(8)15/h2-3,6,15H,4-5H2,1H3
InChIKeyNMUABTWYODCEIO-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.54
Rot. Bonds4

About 2-methoxyethyl 4-bromo-2-sulfanylbenzoate

2-methoxyethyl 4-bromo-2-sulfanylbenzoate (PubChem CID 107018497) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-methoxyethyl 4-bromo-2-sulfanylbenzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-bromo-2-sulfanylbenzoate
PubChem CID107018497
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name2-methoxyethyl 4-bromo-2-sulfanylbenzoate
SMILESCOCCOC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C10H11BrO3S/c1-13-4-5-14-10(12)8-3-2-7(11)6-9(8)15/h2-3,6,15H,4-5H2,1H3
InChIKeyNMUABTWYODCEIO-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-amino-4-bromobenzoate
CID 61303052
(3-methoxy-3-methylbutyl) 4-bromo-2-sulfanylbenzoate
CID 107019177
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate
CID 104562931
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034137
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
CID 107019127
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
4-bromo-N-(4-ethylphenyl)-2-sulfanylbenzamide
CID 107021257
(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate
CID 107018897
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
2-amino-4-bromo-N-cyclopropyl-N-(2-methoxyethyl)benzamide
CID 79720140

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-bromo-2-sulfanylbenzoate?
The IUPAC name of 2-methoxyethyl 4-bromo-2-sulfanylbenzoate (CID 107018497) is 2-methoxyethyl 4-bromo-2-sulfanylbenzoate.
What is the SMILES notation for 2-methoxyethyl 4-bromo-2-sulfanylbenzoate?
The canonical SMILES for 2-methoxyethyl 4-bromo-2-sulfanylbenzoate is COCCOC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 2-methoxyethyl 4-bromo-2-sulfanylbenzoate?
The InChIKey is NMUABTWYODCEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-13-4-5-14-10(12)8-3-2-7(11)6-9(8)15/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 2-methoxyethyl 4-bromo-2-sulfanylbenzoate?
2-methoxyethyl 4-bromo-2-sulfanylbenzoate has a molecular weight of 291.17 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-bromo-2-sulfanylbenzoate is sourced from PubChem (CID 107018497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).