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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:13:51 UTC
Update Date2023-02-21 17:24:12 UTC
HMDB IDHMDB0034394
Secondary Accession Numbers
  • HMDB34394
Metabolite Identification
Common NameS-Propyl 1-propanesulfinothioate
DescriptionS-Propyl 1-propanesulfinothioate, also known as S-propyl propane-1-thiosulfinate or propyl propylthiosulfinic acid, belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-Propyl 1-propanesulfinothioate has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), garden onion (var.), welsh onions (Allium fistulosum), green onion, and red onion. This could make S-propyl 1-propanesulfinothioate a potential biomarker for the consumption of these foods. S-Propyl 1-propanesulfinothioate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on S-Propyl 1-propanesulfinothioate.
Structure
Data?1677000252
Synonyms
ValueSource
1-Propanesulfinothioic acid, S-propyl esterChEBI
Dipropyl thiosulfinateChEBI
Propyl propanethiosulfinateChEBI
Propyl propylthiosulfinateChEBI
S-Propyl propane-1-thiosulfinateChEBI
1-Propanesulfinothioate, S-propyl esterGenerator
1-Propanesulphinothioate, S-propyl esterGenerator
1-Propanesulphinothioic acid, S-propyl esterGenerator
Dipropyl thiosulfinic acidGenerator
Dipropyl thiosulphinateGenerator
Dipropyl thiosulphinic acidGenerator
Propyl propanethiosulfinic acidGenerator
Propyl propanethiosulphinateGenerator
Propyl propanethiosulphinic acidGenerator
Propyl propylthiosulfinic acidGenerator
Propyl propylthiosulphinateGenerator
Propyl propylthiosulphinic acidGenerator
S-Propyl propane-1-thiosulfinic acidGenerator
S-Propyl propane-1-thiosulphinateGenerator
S-Propyl propane-1-thiosulphinic acidGenerator
S-Propyl 1-propanesulfinothioic acidGenerator
S-Propyl 1-propanesulphinothioateGenerator
S-Propyl 1-propanesulphinothioic acidGenerator
O-BenzoylthiamineHMDB
S-Propyl 1-propanesulfinothioate, 9ciHMDB
S-Propyl 1-propanesulfinothioateChEBI
S-Propyl propanethiosulfinic acidGenerator
S-Propyl propanethiosulphinateGenerator
S-Propyl propanethiosulphinic acidGenerator
Chemical FormulaC6H14OS2
Average Molecular Weight166.305
Monoisotopic Molecular Weight166.04860645
IUPAC Name1-[(propane-1-sulfinyl)sulfanyl]propane
Traditional Name1-[(propane-1-sulfinyl)sulfanyl]propane
CAS Registry Number1948-52-3
SMILES
CCCSS(=O)CCC
InChI Identifier
InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3
InChI KeyXPRZAEWSYWTDSQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiosulfinic acid esters
Sub ClassNot Available
Direct ParentThiosulfinic acid esters
Alternative Parents
Substituents
  • Thiosulfinic acid ester
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility20 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.19 g/LALOGPS
logP1.61ALOGPS
logP2.16ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.15 m³·mol⁻¹ChemAxon
Polarizability18.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.18431661259
DarkChem[M-H]-132.03531661259
DeepCCS[M+H]+137.20930932474
DeepCCS[M-H]-134.9730932474
DeepCCS[M-2H]-171.23330932474
DeepCCS[M+Na]+146.16230932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-142.532859911
AllCCS[M+Na-2H]-145.532859911
AllCCS[M+HCOO]-148.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Propyl 1-propanesulfinothioateCCCSS(=O)CCC1693.1Standard polar33892256
S-Propyl 1-propanesulfinothioateCCCSS(=O)CCC1264.0Standard non polar33892256
S-Propyl 1-propanesulfinothioateCCCSS(=O)CCC1221.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Propyl 1-propanesulfinothioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-37690ceb5acce975e4612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Propyl 1-propanesulfinothioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 6V, Positive-QTOFsplash10-0100-7900000000-2990d7589563e9b871112021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 10V, Positive-QTOFsplash10-00or-9700000000-ea39fe8792ca9f4260ec2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 20V, Positive-QTOFsplash10-002f-9400000000-18bcdb07e91d82b275362016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 40V, Positive-QTOFsplash10-002f-9000000000-a400404fbf5684b4db1f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 10V, Negative-QTOFsplash10-00xr-1900000000-e1135702d7a884763c3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 20V, Negative-QTOFsplash10-00di-8900000000-0eecf68659fed5e309dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 40V, Negative-QTOFsplash10-000f-9100000000-e50e5e6fbdd9842dc23e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 10V, Positive-QTOFsplash10-004l-9000000000-389c3770ec59dc8c0f892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 20V, Positive-QTOFsplash10-004l-9000000000-71cb4f9c5a3aac35e1862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 40V, Positive-QTOFsplash10-004l-9000000000-46be7d5b24cc81a415242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 10V, Negative-QTOFsplash10-004i-9000000000-b3e89e9c1c3deff6c8892021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 20V, Negative-QTOFsplash10-00fr-9000000000-302547d587657a4e490f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl 1-propanesulfinothioate 40V, Negative-QTOFsplash10-00dj-9000000000-67ce4c6fb9cf7b7ec3012021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB012782
KNApSAcK IDNot Available
Chemspider ID67333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74761
PDB IDNot Available
ChEBI ID91021
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1632071
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.. .