ethyl 2-bromosulfanylacetate

C4H7BrO2S — CID 12575404

IUPACethyl 2-bromosulfanylacetate
SMILESCCOC(=O)CSBr
InChIInChI=1S/C4H7BrO2S/c1-2-7-4(6)3-8-5/h2-3H2,1H3
InChIKeySASMRMLMBHQNJE-UHFFFAOYSA-N
MW199.07 g/mol
LogP1.59
Rot. Bonds3

About ethyl 2-bromosulfanylacetate

ethyl 2-bromosulfanylacetate (PubChem CID 12575404) has the molecular formula C4H7BrO2S and a molecular weight of 199.07 g/mol. Its IUPAC name is ethyl 2-bromosulfanylacetate.

Molecular Properties

Compound Nameethyl 2-bromosulfanylacetate
PubChem CID12575404
Molecular FormulaC4H7BrO2S
Molecular Weight199.07 g/mol
Exact Mass197.94
IUPAC Nameethyl 2-bromosulfanylacetate
SMILESCCOC(=O)CSBr
InChIInChI=1S/C4H7BrO2S/c1-2-7-4(6)3-8-5/h2-3H2,1H3
InChIKeySASMRMLMBHQNJE-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.07
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
CID 58875079
dimethylsulfanium;ethyl 2-bromoacetate
CID 22119103
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
1-ethoxy-1-oxo-2-sulfosulfanylethane
CID 13308351
ethyl 2-(trichloromethyldisulfanyl)acetate
CID 71373930
diethyl propanedioate;ethane
CID 123991095
[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
CID 10680078
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
ethyl 2-aminoacetate
CID 45039361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromosulfanylacetate?
The IUPAC name of ethyl 2-bromosulfanylacetate (CID 12575404) is ethyl 2-bromosulfanylacetate.
What is the SMILES notation for ethyl 2-bromosulfanylacetate?
The canonical SMILES for ethyl 2-bromosulfanylacetate is CCOC(=O)CSBr.
What is the InChIKey of ethyl 2-bromosulfanylacetate?
The InChIKey is SASMRMLMBHQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2S/c1-2-7-4(6)3-8-5/h2-3H2,1H3.
What are the key properties of ethyl 2-bromosulfanylacetate?
ethyl 2-bromosulfanylacetate has a molecular weight of 199.07 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromosulfanylacetate is sourced from PubChem (CID 12575404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).