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Showing Compound (-)-5-(2-Propenyl)-2-oxazolidinethione (FDB017797)

Record Information
Version1.0
Creation date2010-04-08 22:13:19 UTC
Update date2019-11-26 03:15:15 UTC
Primary IDFDB017797
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-5-(2-Propenyl)-2-oxazolidinethione
Description(-)-5-(2-Propenyl)-2-oxazolidinethione belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds (-)-5-(2-Propenyl)-2-oxazolidinethione has been detected, but not quantified in, brassicas. This could make (-)-5-(2-propenyl)-2-oxazolidinethione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-5-(2-Propenyl)-2-oxazolidinethione.
CAS Number15216-29-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
CQPHMDB
Isoquinoline-5-sulfonamide 48HMDB
isoquinoline-5-sulfonamide 48biospider
Predicted Properties
PropertyValueSource
Water Solubility1.71 g/LALOGPS
logP0.44ALOGPS
logP1.61ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.6 m³·mol⁻¹ChemAxon
Polarizability15.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H9NOS
IUPAC name5-(prop-2-en-1-yl)-1,3-oxazolidine-2-thione
InChI IdentifierInChI=1S/C6H9NOS/c1-2-3-5-4-7-6(9)8-5/h2,5H,1,3-4H2,(H,7,9)
InChI KeyQEKDLBSHZCJKRO-UHFFFAOYSA-N
Isomeric SMILESC=CCC1CNC(=S)O1
Average Molecular Weight143.207
Monoisotopic Molecular Weight143.040484605
Classification
Description Belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassOxazolidines
Direct ParentOxazolidines
Alternative Parents
Substituents
  • Thiocarbamic acid ester
  • Oxazolidine
  • Thiocarbamic acid derivative
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.32%; H 6.33%; N 9.78%; O 11.17%; S 22.39%DFC
Melting PointMp 60-61°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(-)-5-(2-Propenyl)-2-oxazolidinethione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9100000000-59f6a76bc5b6ef57aabcSpectrum
Predicted GC-MS(-)-5-(2-Propenyl)-2-oxazolidinethione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9800000000-ee0b551200f51bb887102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-6900000000-fd2cc760176f4b2934d62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tc-9000000000-b9d5bc3fd3af20c1e5302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-a722caa6b27ae3fd2bb82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6900000000-7a9be2c1224ffc42a6f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-8ad7d5cb20868af2470d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2900000000-1a6b253509bfa34176642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-a126ec7418b962da85952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1cb1195e5908c5ed24492021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-b29116fc7ef9c4f1fb6d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05nf-9200000000-3b2ff9a95f4ff31a350e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ko-9000000000-0d11ae9ce98f4b54ab542021-09-23View Spectrum
NMRNot Available
ChemSpider ID2300696
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3036745
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38439
CRC / DFC (Dictionary of Food Compounds) IDLBC39-X:LBC41-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference