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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:52:37 UTC
Update Date2019-07-23 06:32:21 UTC
HMDB IDHMDB0040346
Secondary Accession Numbers
  • HMDB40346
Metabolite Identification
Common NameThial-1-Propene-1-thiol S-oxide
DescriptionThial-1-Propene-1-thiol S-oxide, also known as thiopropanal S-oxide, belongs to the class of organic compounds known as thioaldehyde s-oxides. Thioaldehyde s-oxides are compounds having the general structure RC(=S=O)H. Thial-1-Propene-1-thiol S-oxide is possibly neutral. Outside of the human body, Thial-1-Propene-1-thiol S-oxide has been detected, but not quantified in, garden onions and onion-family vegetables. This could make thial-1-propene-1-thiol S-oxide a potential biomarker for the consumption of these foods.
Structure
Data?1563863541
Synonyms
ValueSource
Thiopropanal S-oxideKegg
Propanethial S-oxideHMDB
Chemical FormulaC3H6OS
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
IUPAC Name1-sulfinylidenepropane
Traditional Namepropanethial, S-oxide
CAS Registry Number32157-29-2
SMILES
CCC=S=O
InChI Identifier
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3
InChI KeyBAZSXBOAXJLRNH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thioaldehyde s-oxides. Thioaldehyde s-oxides are compounds having the general structure RC(=S=O)H.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThioaldehydes
Direct ParentThioaldehyde s-oxides
Alternative Parents
Substituents
  • Thioaldehyde-s-oxide
  • Sulfinyl compound
  • Sulfine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility64.2 g/LALOGPS
logP-0.15ALOGPS
logP1.15ChemAxon
logS-0.15ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.16 m³·mol⁻¹ChemAxon
Polarizability9.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-684d5984e1c797e68e67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-61d07e03f39567f442f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-c72c6450bd6d7a98b6ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a9e272846ed832d1b533Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-5cd3ee20d86b210ebe11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9000000000-3432c260dda337a78979Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-028e3029a51066273e24Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020071
KNApSAcK IDC00001266
Chemspider ID390214
KEGG Compound IDC08389
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441491
PDB IDNot Available
ChEBI ID8475
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .