ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate

C7H13BrO3S — CID 134994902

IUPACethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)CS(C)(C)Br
InChIInChI=1S/C7H13BrO3S/c1-4-11-7(10)6(9)5-12(2,3)8/h4-5H2,1-3H3
InChIKeyZCMSGIWIGCMZAJ-UHFFFAOYSA-N
MW257.15 g/mol
LogP1.49
Rot. Bonds4

About ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate

ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate (PubChem CID 134994902) has the molecular formula C7H13BrO3S and a molecular weight of 257.15 g/mol. Its IUPAC name is ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate
PubChem CID134994902
Molecular FormulaC7H13BrO3S
Molecular Weight257.15 g/mol
Exact Mass255.98
IUPAC Nameethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)CS(C)(C)Br
InChIInChI=1S/C7H13BrO3S/c1-4-11-7(10)6(9)5-12(2,3)8/h4-5H2,1-3H3
InChIKeyZCMSGIWIGCMZAJ-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-Sulfanylethyl 2-oxopropanoate
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(r)-3-Di-methylsulfonio-2-methoxypropanoate
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Methyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134928721
3,6-Dimethyl-1,4-oxathiane-2,5-dione
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(3-Methoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443383
(3-Ethoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443385
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CID 20847636
4-Methylsulfanyl-2-oxo-butyric acid ethyl ester
CID 10241320
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate (CID 134994902) is ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate is CCOC(=O)C(=O)CS(C)(C)Br.
What is the InChIKey of ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
The InChIKey is ZCMSGIWIGCMZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3S/c1-4-11-7(10)6(9)5-12(2,3)8/h4-5H2,1-3H3.
What are the key properties of ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate has a molecular weight of 257.15 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate is sourced from PubChem (CID 134994902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).