Allyl methyl sulfide
precursor
Showing entry for Allyl methyl sulfide
Identification
- PhytoHub ID
- PHUB001855
- Name
- Allyl methyl sulfide
- Systematic Name
- Not Available
- Synonyms
- 3-methylthio-1-propene
- allylmethylsulfide
- AMS
- methyl propenyl sulfide
- CAS Number
- 10152-76-8
- Average Mass
- 88.17
- Monoisotopic Mass
- 88.034671432
- Chemical Formula
- C4H8S
- IUPAC Name
- 3-(methylsulfanyl)prop-1-ene
- InChI Key
- NVLPQIPTCCLBEU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
- SMILES
CSCC=C
- Structure
Structure for Allyl methyl sulfide
Calculated Properties
- Solubility (ALOGPS)
- 9.16e-01 g/l
- LogS (ALOGPS)
- -1.98
- LogP (ALOGPS)
- 1.46
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 0.0
- Refractivity
- 28.1036
- Polarizability
- 10.489744238004473
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- 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
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Miscellaneous phytochemical metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Garlic sulphur-containing compounds | Miscellaneous phytochemicals | Not Available | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Allyl sulfur compounds
- Super-class
- Organosulfur compounds
- Sub-class
- Not Available
- Direct Parent Name
- Allyl sulfur compounds
- Alternative Parent Names
- ["Dialkylthioethers", "Hydrocarbon derivatives", "Sulfenyl compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic acyclic compound", "Allyl sulfur compound", "Dialkylthioether", "Hydrocarbon derivative", "Sulfenyl compound", "Thioether"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garlic | Vegetables, Onion-family | Publications | Show |
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
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Garlic sulphur-containing compounds | Allyl methyl sulfide | human | human milk, urine | Not Available | Not Available | Not Available | Not Available | C4H8S | 88.034671432 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|