S-methyl-thioacrylate
Showing entry for S-methyl-thioacrylate
Identification
- PhytoHub ID
- PHUB002385
- Name
- S-methyl-thioacrylate
- Systematic Name
- S-methyl prop-2-enethioate
- Synonyms
- 2-Propenethioic acid, S-methyl ester
- 2-Propenethioic acid, S-methyl ester
- S-Methyl 2-propenethioate
- thioacrylic acid S-methyl ester
- CAS Number
- 5883-16-9
- Average Mass
- 102.15
- Monoisotopic Mass
- 102.013935987
- Chemical Formula
- C4H6OS
- IUPAC Name
- 1-(methylsulfanyl)prop-2-en-1-one
- InChI Key
- PSJMMTZCYKGHJA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H6OS/c1-3-4(5)6-2/h3H,1H2,2H3
- SMILES
CSC(=O)C=C
- Structure
Structure for S-methyl-thioacrylate
Calculated Properties
- Solubility (ALOGPS)
- 6.54e+00 g/l
- LogS (ALOGPS)
- -1.19
- LogP (ALOGPS)
- 0.52
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 17.07
- Refractivity
- 28.3562
- Polarizability
- 10.49545512056917
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.8906359860207305
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 543202
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Acrylic acids and derivatives
- Direct Parent Name
- Acrylic acids and derivatives
- Alternative Parent Names
- ["Carbonyl compounds", "Carbothioic S-esters", "Hydrocarbon derivatives", "Organic oxides", "Sulfenyl compounds", "Thioesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acrylic acid or derivatives", "Aliphatic acyclic compound", "Carbonyl group", "Carbothioic s-ester", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Organosulfur compound", "Sulfenyl compound", "Thiocarboxylic acid ester", "Thiocarboxylic acid or derivatives"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available