ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate

C7H12O3S — CID 10012467

IUPACethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate
SMILES[2H]C(CC(=O)C(=O)OCC)SC
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)6(8)4-5-11-2/h3-5H2,1-2H3/i5D
InChIKeyXAWVVCXKRKVDNN-UICOGKGYSA-N
MW177.24 g/mol
LogP0.87
Rot. Bonds5

About ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate

ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate (PubChem CID 10012467) has the molecular formula C7H12O3S and a molecular weight of 177.24 g/mol. Its IUPAC name is ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate
PubChem CID10012467
Molecular FormulaC7H12O3S
Molecular Weight177.24 g/mol
Exact Mass177.06
IUPAC Nameethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate
SMILES[2H]C(CC(=O)C(=O)OCC)SC
InChIInChI=1S/C7H12O3S/c1-3-10-7(9)6(8)4-5-11-2/h3-5H2,1-2H3/i5D
InChIKeyXAWVVCXKRKVDNN-UICOGKGYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(methylthio)butyrate
CID 5463935
Ethyl 3-(methylthio)butyrate
CID 22213645
S-Methyl 2-(acetyloxy)propanethioate
CID 57509249
Methylthio 2-(propionyloxy) propionate
CID 20831779
4-Dimethylsulfonio-2-meth-oxybutyrate
CID 20847560
(s)-4-Dimethylsulfonio-2-methoxybutyrate
CID 23426754
4-Dimethylsulfonio-2-ketobutyrate
CID 129676076
Dimethylsulfonioa-ketobutyrate
CID 129676138
Methyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134928721
(1-Methylsulfanyl-1-oxopentan-2-yl) acetate
CID 134975925
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902
(3-Methoxy-2,3-dioxopropyl)-dimethylsulfanium bromide
CID 176443383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate?
The IUPAC name of ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate (CID 10012467) is ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate.
What is the SMILES notation for ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate?
The canonical SMILES for ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate is [2H]C(CC(=O)C(=O)OCC)SC.
What is the InChIKey of ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate?
The InChIKey is XAWVVCXKRKVDNN-UICOGKGYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-10-7(9)6(8)4-5-11-2/h3-5H2,1-2H3/i5D.
What are the key properties of ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate?
ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate has a molecular weight of 177.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate is sourced from PubChem (CID 10012467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).