cis-2,3-Dimethylthiirane (CHEM033118)

Record Information
Version1.0
Creation Date2016-05-26 03:56:39 UTC
Update Date2026-04-04 22:00:14 UTC
Accession NumberCHEM033118
Identification
Common Namecis-2,3-Dimethylthiirane
ClassSmall Molecule
Description
cis-2,3-Dimethylthiirane is a component of food flavours.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC4H8S
Average Molecular Mass88.171 g/mol
Monoisotopic Mass88.035 g/mol
CAS Registry Number5954-71-2
IUPAC Name(2R,3S)-2,3-dimethylthiirane
Traditional Name(2R,3S)-2,3-dimethylthiirane
SMILESC[C@H]1S[C@H]1C
InChI IdentifierInChI=1S/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+
InChI KeyZMJBHCIEMIVIFZ-ZXZARUISSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0039807
FooDB IDFDB019457
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID72305
ChEBI IDNot Available
PubChem Compound ID80053
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.