Record Information
Version1.0
Creation date2010-04-08 22:14:22 UTC
Update date2015-07-21 06:36:04 UTC
Primary IDFDB019457
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-2,3-Dimethylthiirane
Descriptioncis-2,3-Dimethylthiirane belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on cis-2,3-Dimethylthiirane.
CAS Number5954-71-2
Structure
Thumb
Synonyms
SynonymSource
2,3-Dimethyl-(2R,3S)-rel-thiiraneHMDB
2,3-Dimethyl-cis-thiiraneHMDB
cis-2,3-DimethylepisulfideHMDB
cis-2-Butene episulfideHMDB
cis-2-Butene sulfideHMDB
cis-DimethylthiiraneHMDB
Z-2,3-Dimethyl-thiiraneHMDB
2,3-Dimethylthiirane, 9CI; cis-formdb_source
cis-2,3-Dimethylthiiranebiospider
Thiirane, 2,3-dimethyl-, (2R,3S)-rel-biospider
Thiirane, 2,3-dimethyl-, cis-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.73 g/LALOGPS
logP1.23ALOGPS
logP1.31ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.11 m³·mol⁻¹ChemAxon
Polarizability10.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8S
IUPAC name(2R,3S)-2,3-dimethylthiirane
InChI IdentifierInChI=1S/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+
InChI KeyZMJBHCIEMIVIFZ-ZXZARUISSA-N
Isomeric SMILESC[C@H]1S[C@H]1C
Average Molecular Weight88.171
Monoisotopic Molecular Weight88.034670946
Classification
Description Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiiranes
Sub ClassNot Available
Direct ParentThiiranes
Alternative Parents
Substituents
  • Dialkylthioether
  • Thioether
  • Thiirane
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.49%; H 9.14%; S 36.37%DFC
Melting PointNot Available
Boiling PointBp130 51°DFC
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 Indexn25D 1.4684DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MScis-2,3-Dimethylthiirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-62f18527ea278475b5afSpectrum
Predicted GC-MScis-2,3-Dimethylthiirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-0394b680bcb303e7e4032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-6f078f89c5d8ce9621472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-b9e55801a6a848cb158b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03g0-9000000000-b793d47531b26f7b81f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-a4c8fa3cebcb999b66d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-7bd2c698b7317b8b60502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-87a2ed4f79cc336edf852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-ddfaed80d374ff362cb22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9000000000-049e0691f2b88cb13e9f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-5ee11f422e6addde09a62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9000000000-30b501d52595faa9ba112021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3408f8a746d52d15a3d42021-09-22View Spectrum
NMRNot Available
ChemSpider ID72305
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID80053
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39807
CRC / DFC (Dictionary of Food Compounds) IDLZD99-G:LZD95-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
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