Propanethial S-oxide
precursor
Showing entry for Propanethial S-oxide
Identification
- PhytoHub ID
- PHUB000764
- Name
- Propanethial S-oxide
- Systematic Name
- Not Available
- Synonyms
- (Z)-propanethial S-oxide
- (Z)-propylidenesulfoniumolate
- 1-Sulfinylpropane
- Lachrymatory factor
- Thiopropanal S-oxide
- CAS Number
- 70565-74-1, 32157-29-2
- Average Mass
- 90.14
- Monoisotopic Mass
- 90.013935987
- Chemical Formula
- C3H6OS
- IUPAC Name
- 1-sulfinylidenepropane
- InChI Key
- BAZSXBOAXJLRNH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
- SMILES
CCC=S=O
- Structure
Structure for Propanethial S-oxide
Calculated Properties
- Solubility (ALOGPS)
- 6.42e+01 g/l
- LogS (ALOGPS)
- -0.15
- LogP (ALOGPS)
- -0.15
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 17.07
- Refractivity
- 22.162900000000004
- Polarizability
- 9.143754616218995
- 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
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Thiocarbonyl compounds
- Super-class
- Organosulfur compounds
- Sub-class
- Thioaldehydes
- Direct Parent Name
- Thioaldehyde s-oxides
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organic oxides", "Sulfines", "Sulfinyl compounds"]
- External Descriptor Annotations
- ["an organosulfur compound", "sulfoxide", "thiocarbonyl compound"]
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Sulfine", "Sulfinyl compound", "Thioaldehyde-s-oxide"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Onion | Vegetables, Onion-family | Publications | Show | |
| red onion | Vegetables, Onion-family | Publications | Show |
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