ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate

C7H11BrO3S — CID 58875079

IUPACethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
SMILESCCOC(=O)CSCC(=O)CBr
InChIInChI=1S/C7H11BrO3S/c1-2-11-7(10)5-12-4-6(9)3-8/h2-5H2,1H3
InChIKeyJNUJBZSKVVWVOK-UHFFFAOYSA-N
MW255.13 g/mol
LogP1.25
Rot. Bonds6

About ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate

ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate (PubChem CID 58875079) has the molecular formula C7H11BrO3S and a molecular weight of 255.13 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
PubChem CID58875079
Molecular FormulaC7H11BrO3S
Molecular Weight255.13 g/mol
Exact Mass253.96
IUPAC Nameethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
SMILESCCOC(=O)CSCC(=O)CBr
InChIInChI=1S/C7H11BrO3S/c1-2-11-7(10)5-12-4-6(9)3-8/h2-5H2,1H3
InChIKeyJNUJBZSKVVWVOK-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
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ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
CID 10680078
ethyl 2-bromosulfanylacetate
CID 12575404
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
dimethylsulfanium;ethyl 2-bromoacetate
CID 22119103
1-ethoxy-1-oxo-2-sulfosulfanylethane
CID 13308351
ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
CID 66222156
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate (CID 58875079) is ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate is CCOC(=O)CSCC(=O)CBr.
What is the InChIKey of ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate?
The InChIKey is JNUJBZSKVVWVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3S/c1-2-11-7(10)5-12-4-6(9)3-8/h2-5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate?
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate has a molecular weight of 255.13 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate is sourced from PubChem (CID 58875079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).