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
Similar Structures

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-61d07e03f39567f442f42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-c72c6450bd6d7a98b6ff2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a9e272846ed832d1b5332016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-5cd3ee20d86b210ebe112016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9000000000-3432c260dda337a789792016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-028e3029a51066273e242016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-163365b0223566aa74c42021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-10d2aae2329c1290cd582021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-d0057a6e83286151f9a52021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-7840326a1584554917422021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-71d2aea8e212025aa3d32021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006w-9000000000-fa786e94fd9116cdda052021-09-25View Spectrum

Food Sources

NameGroup
OnionVegetables, Onion-family PublicationsShow
red onionVegetables, Onion-family PublicationsShow

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

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