ethyl 2-bromo-2-sulfanylacetate

C4H7BrO2S — CID 87714166

IUPACethyl 2-bromo-2-sulfanylacetate
SMILESCCOC(=O)C(S)Br
InChIInChI=1S/C4H7BrO2S/c1-2-7-4(6)3(5)8/h3,8H,2H2,1H3
InChIKeyYHVCBIPXNSEBEK-UHFFFAOYSA-N
MW199.07 g/mol
LogP1.20
Rot. Bonds2

About ethyl 2-bromo-2-sulfanylacetate

ethyl 2-bromo-2-sulfanylacetate (PubChem CID 87714166) has the molecular formula C4H7BrO2S and a molecular weight of 199.07 g/mol. Its IUPAC name is ethyl 2-bromo-2-sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-sulfanylacetate
PubChem CID87714166
Molecular FormulaC4H7BrO2S
Molecular Weight199.07 g/mol
Exact Mass197.94
IUPAC Nameethyl 2-bromo-2-sulfanylacetate
SMILESCCOC(=O)C(S)Br
InChIInChI=1S/C4H7BrO2S/c1-2-7-4(6)3(5)8/h3,8H,2H2,1H3
InChIKeyYHVCBIPXNSEBEK-UHFFFAOYSA-N
XLogP1.20
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.07
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2-bromo-3-methyl-4-oxobut-3-enoate
CID 141412386
diethyl (2S)-2-bromobutanedioate
CID 10422366
diethyl 2-bromo-3-methylbutanedioate
CID 22292929
ethyl 3-bromo-2-hydroxypentanoate
CID 11096261
ethyl 2-bromo-4-hydroxybutanoate
CID 13439669
ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate
CID 13015596
ethyl 3,3-dihydroxy-4-oxo-2-sulfanylpentanoate
CID 143771496
ethyl 2-bromo-4-iodobutanoate
CID 58845550
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-sulfanylacetate?
The IUPAC name of ethyl 2-bromo-2-sulfanylacetate (CID 87714166) is ethyl 2-bromo-2-sulfanylacetate.
What is the SMILES notation for ethyl 2-bromo-2-sulfanylacetate?
The canonical SMILES for ethyl 2-bromo-2-sulfanylacetate is CCOC(=O)C(S)Br.
What is the InChIKey of ethyl 2-bromo-2-sulfanylacetate?
The InChIKey is YHVCBIPXNSEBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2S/c1-2-7-4(6)3(5)8/h3,8H,2H2,1H3.
What are the key properties of ethyl 2-bromo-2-sulfanylacetate?
ethyl 2-bromo-2-sulfanylacetate has a molecular weight of 199.07 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-sulfanylacetate is sourced from PubChem (CID 87714166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).