S-methyl-3(methylthio)thiopropionate
Showing entry for S-methyl-3(methylthio)thiopropionate
Identification
- PhytoHub ID
- PHUB002384
- Name
- S-methyl-3(methylthio)thiopropionate
- Systematic Name
- S-methyl 3-methylsulfanylpropanethioate
- Synonyms
- 3-(Methylthio)propanethioic acid S-methyl este
- Propanethioic acid, 3-(methylthio)-, S-methyl ester
- S-methyl 3-(methylthio)-thiopropionate
- CAS Number
- 42919-65-3
- Average Mass
- 150.25
- Monoisotopic Mass
- 150.01730729
- Chemical Formula
- C5H10OS2
- IUPAC Name
- 1,3-bis(methylsulfanyl)propan-1-one
- InChI Key
- VSKKFAQGKLLSML-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C5H10OS2/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3
- SMILES
CSCCC(=O)SC
- Structure
Structure for S-methyl-3(methylthio)thiopropionate
Calculated Properties
- Solubility (ALOGPS)
- 3.07e+00 g/l
- LogS (ALOGPS)
- -1.69
- LogP (ALOGPS)
- 1.09
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 17.07
- Refractivity
- 40.7897
- Polarizability
- 16.029851745743585
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.0518248840891795
- 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
- 54408470
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Miscellaneous phytochemical metabolites
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Thiocarboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Thioesters
- Direct Parent Name
- Thioesters
- Alternative Parent Names
- ["Carbonyl compounds", "Carbothioic S-esters", "Carboxylic acids and derivatives", "Dialkylthioethers", "Hydrocarbon derivatives", "Organic oxides", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Carbonyl group", "Carbothioic s-ester", "Carboxylic acid derivative", "Dialkylthioether", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Organosulfur compound", "Sulfenyl compound", "Thiocarboxylic acid ester", "Thioether"]
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