Record Information
Version1.0
Creation date2010-04-08 22:14:36 UTC
Update date2015-07-21 06:38:46 UTC
Primary IDFDB019804
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-2-(2-Methylpropyl)thiazolidine
Description(±)-2-(2-Methylpropyl)thiazolidine belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on (±)-2-(2-Methylpropyl)thiazolidine.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.4 g/LALOGPS
logP1.75ALOGPS
logP1.75ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)8.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.36 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H15NS
IUPAC name2-(2-methylpropyl)-1,3-thiazolidine
InChI IdentifierInChI=1S/C7H15NS/c1-6(2)5-7-8-3-4-9-7/h6-8H,3-5H2,1-2H3
InChI KeyOLVZVPBWPSBRNF-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC1NCCS1
Average Molecular Weight145.266
Monoisotopic Molecular Weight145.092520175
Classification
Description Belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassThiazolidines
Direct ParentThiazolidines
Alternative Parents
Substituents
  • Thiazolidine
  • Azacycle
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(±)-2-(2-Methylpropyl)thiazolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000l-9100000000-2a4ffb35c5eab00be012Spectrum
Predicted GC-MS(±)-2-(2-Methylpropyl)thiazolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-da746c85747312d29a142017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3900000000-3f834b222d23dfc0542d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-455331e899aefa929c192017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-1900000000-153aadb42d9d4d12903b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9300000000-7a58ceb52b595cbb815c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-3368f4d7b6f6308c0fb42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-bd9f7156f1c707c1670a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxs-9700000000-115efdd2b3e9cb8be1012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-37862df61864a63df8ed2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3af1eec422bbd6cc72a92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9600000000-4cd8bfe97942f2168d702021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9000000000-52496481d6f5192e83ca2021-09-23View Spectrum
NMRNot Available
ChemSpider ID119304
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID135445
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40117
CRC / DFC (Dictionary of Food Compounds) IDMCQ32-A:MCS03-C
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
Processing...
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