Ethyl 3-(methylthio)propionate

Details

• Internal ID: c5a5d400-6d37-42ec-8254-fe708b6d7842
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: ethyl 3-methylsulfanylpropanoate
• SMILES (Canonical): CCOC(=O)CCSC
• SMILES (Isomeric): CCOC(=O)CCSC
• InChI: InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
• InChI Key: YSNWHRKJEKWJNY-UHFFFAOYSA-N
• Popularity: 48 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂S
• Molecular Weight: 148.23 g/mol
• Exact Mass: 148.05580079 g/mol
• Topological Polar Surface Area (TPSA): 51.60 Ų
• XlogP: 1.10

Synonyms

• Ethyl 3-(methylthio)propionate
• Ethyl 3-(methylthio)propanoate
• Ethyl 3-methylthiopropionate
• Propanoic acid, 3-(methylthio)-, ethyl ester
• ethyl 3-methylsulfanylpropanoate
• Ethyl methyl mercaptopropionate
• Ethyl 3-(methylsulfanyl)propanoate
• 3-(Methylthio)propanoic acid ethyl ester
• 3-(Methylthio)propionic acid ethylester
• Ethyl beta-methylthiopropionate
• FEMA No. 3343
• Ethyl 3-methylmercaptopropionate
• Ethyl methylthiopropanoate
• Propionic acid, 3-(methylthio)-, ethyl ester
• UNII-1AVT374NII
• 1AVT374NII
• Ethyl .beta.-methylthiopropionate
• EINECS 236-370-7
• NSC 165650
• NSC-165650
• 3-(Methylthio)propionic Acid Ethyl Ester
• Ethyl 3-Methylthio Propionate
• SCHEMBL1448036
• Ethyl beta -methylthiopropionate
• DTXSID2065414
• CHEBI:87503
• FEMA 3343
• YSNWHRKJEKWJNY-UHFFFAOYSA-N
• Ethyl 3-(methylmercapto)propionate
• MFCD00039900
• NSC165650
• 3-methylthiopropionic acid ethyl ester
• AKOS008901304
• CS-W010980
• AS-66120
• ETHYL 3-METHYLTHIOPROPIONATE [FCC]
• ETHYL 3-METHYLTHIOPROPIONATE [FHFI]
• E0793
• FT-0613799
• FT-0668330
• D90571
• EN300-7055735
• A806588
• (1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfonate
• Ethyl 3-(methylthio)propionate, >=99%, FCC, FG
• J-640411
• J-800445
• Q27159679

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.04%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.67%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	90.57%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.60%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.91%	97.21%

Plants that contains it

• Chaenomeles sinensis
• Cucumis melo

Cross-Links

• PubChem: 61592
• NPASS: NPC115708
• LOTUS: LTS0063294
• wikiData: Q27159679