(2E)-3-(Methylthio)-2-propenoic acid

Details

• Internal ID: 63f6ffdf-dcbc-4e29-94a9-e13ea586949e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
• IUPAC Name: (E)-3-methylsulfanylprop-2-enoic acid
• InChI: InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
• InChI Key: RCZLOQQOUWHMIS-NSCUHMNNSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₆O₂S
• Molecular Weight: 118.16 g/mol
• Exact Mass: 118.00885060 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 0.50

Synonyms

• 26398-93-6
• (E)-3-(Methylthio)acrylic acid
• 9C2XEZ8RWS
• (E)-3-methylsulfanylprop-2-enoic acid
• (2E)-3-(METHYLSULFANYL)PROP-2-ENOIC ACID
• TRANS-METHYLTHIOACRYLIC ACID
• TRANS-THIOMETHYL ACRYLIC ACID
• 26995-94-8
• TRANS-3-(METHYLTHIO)ACRYLIC ACID
• 3-(METHYLTHIO)ACRYLIC ACID, (E)-
• ACRYLIC ACID, 3-(METHYLTHIO)-, (E)-
• 3-(Methylthio)acrylic acid
• 2-PROPENOIC ACID, 3-(METHYLTHIO)-, (2E)-
• UNII-9C2XEZ8RWS
• SCHEMBL8912566
• DTXSID901290437
• trans-3-(methylthio)-acrylic acid
• 3-(methylsulfanyl)prop-2-enoicacid
• AKOS006374598
• (2E)-3-(Methylthio)-2-propenoic acid
• 2-Propenoic acid, 3-(methylthio)-, (E)-
• EN300-102146
• EN300-248081
• Z1868430572
• InChI=1/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2

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
CHEMBL221	P23219	Cyclooxygenase-1	83.08%	90.17%

Plants that contains it

• Petasites hybridus subsp. hybridus

Cross-Links

• PubChem: 6441475
• LOTUS: LTS0114580
• wikiData: Q77373922