ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate

C8H15NO5S — CID 155388395

IUPACethyl 4-(dimethylsulfamoyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)N(C)C
InChIInChI=1S/C8H15NO5S/c1-4-14-8(11)5-7(10)6-15(12,13)9(2)3/h4-6H2,1-3H3
InChIKeyKRAKMIIURHEGLY-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.60
Rot. Bonds6

About ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate

ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate (PubChem CID 155388395) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(dimethylsulfamoyl)-3-oxobutanoate
PubChem CID155388395
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Nameethyl 4-(dimethylsulfamoyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)N(C)C
InChIInChI=1S/C8H15NO5S/c1-4-14-8(11)5-7(10)6-15(12,13)9(2)3/h4-6H2,1-3H3
InChIKeyKRAKMIIURHEGLY-UHFFFAOYSA-N
XLogP-0.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
CID 64636908
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
ethyl 2-[methoxy(methyl)sulfamoyl]acetate
CID 64591182
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
silver ethyl 3-oxobutanoate
CID 158624543
diethyl 3,16-dioxooctadecanedioate
CID 23533061
butane;diethyl propanedioate
CID 87110467
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl propanoate;methanesulfonic acid
CID 159764839
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate (CID 155388395) is ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate is CCOC(=O)CC(=O)CS(=O)(=O)N(C)C.
What is the InChIKey of ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate?
The InChIKey is KRAKMIIURHEGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-4-14-8(11)5-7(10)6-15(12,13)9(2)3/h4-6H2,1-3H3.
What are the key properties of ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate?
ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate has a molecular weight of 237.28 g/mol, XLogP of -0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylsulfamoyl)-3-oxobutanoate is sourced from PubChem (CID 155388395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).