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

C6H11BrO3S — CID 134928721

IUPACmethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)CS(C)(C)Br
InChIInChI=1S/C6H11BrO3S/c1-10-6(9)5(8)4-11(2,3)7/h4H2,1-3H3
InChIKeyFYCMUMFSVBRBLW-UHFFFAOYSA-N
MW243.12 g/mol
LogP1.10
Rot. Bonds3

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

methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate (PubChem CID 134928721) has the molecular formula C6H11BrO3S and a molecular weight of 243.12 g/mol. Its IUPAC name is methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate
PubChem CID134928721
Molecular FormulaC6H11BrO3S
Molecular Weight243.12 g/mol
Exact Mass241.96
IUPAC Namemethyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)CS(C)(C)Br
InChIInChI=1S/C6H11BrO3S/c1-10-6(9)5(8)4-11(2,3)7/h4H2,1-3H3
InChIKeyFYCMUMFSVBRBLW-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Ethylsulfanyl-3-methoxybutan-2-one
CID 15473441
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902
(3-Methoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443383
(3-Ethoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443385
4-Methylsulfanyl-2-oxo-butyric acid ethyl ester
CID 10241320
Methyl [(2-oxobutyl)sulfanyl]acetate
CID 12353742
Methyl 4-methylsulfanyl-2-oxobutanoate
CID 13682361
Methyl 2-(3-oxobutylsulfanyl)acetate
CID 14972720
Methyl 3-acetonylmercaptopropionate
CID 15030534
Ethyl 3-[(2-ethoxy-2-oxoethyl)thio]-2-oxopropanoate
CID 20217084
2-Ethylsulfanylethyl 2-oxopropanoate
CID 20705846
2-Methylsulfanylethyl 2-oxopropanoate
CID 20705848

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
The IUPAC name of methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate (CID 134928721) is methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate is COC(=O)C(=O)CS(C)(C)Br.
What is the InChIKey of methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
The InChIKey is FYCMUMFSVBRBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3S/c1-10-6(9)5(8)4-11(2,3)7/h4H2,1-3H3.
What are the key properties of methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate?
methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate has a molecular weight of 243.12 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bromo(dimethyl)-λ4-sulfanyl]-2-oxopropanoate is sourced from PubChem (CID 134928721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).