Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2019-11-26 03:11:07 UTC
Primary IDFDB015033
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-1,3-dithiolane
Description2-Methyl-1,3-dithiolane, also known as fema 3705, belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions. 2-Methyl-1,3-dithiolane is possibly neutral. 2-Methyl-1,3-dithiolane is an alliaceous, savory, and smoky tasting compound.
CAS Number5616-51-3
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-1,3-dithiacyclopentaneHMDB
Acetaldehdye ethylene thioacetalHMDB
FEMA 3705HMDB
1,3-Dithiolane, 2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.97 g/LALOGPS
logP1.47ALOGPS
logP1.33ChemAxon
logS-2.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.24 m³·mol⁻¹ChemAxon
Polarizability12.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H8S2
IUPAC name2-methyl-1,3-dithiolane
InChI IdentifierInChI=1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3
InChI KeyCARJCVDELAMAEJ-UHFFFAOYSA-N
Isomeric SMILESCC1SCCS1
Average Molecular Weight120.236
Monoisotopic Molecular Weight120.006741636
Classification
Description belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDithiolanes
Sub Class1,3-dithiolanes
Direct Parent1,3-dithiolanes
Alternative Parents
Substituents
  • 1,3-dithiolane
  • Thioacetal
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp18 75°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i3-9300000000-81c86a79c45d84fe5ac4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-270bdbc132a533523977JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-9600000000-cd469498fbc0e71eb0afJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-2c22c1e3069147695863JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9000000000-2ea3713d714bf8f9f464JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-296398224aa57bcea64dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9000000000-0c60bdfdf4bedd2f36f0JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID20518
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID21828
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36179
CRC / DFC (Dictionary of Food Compounds) IDJXY32-Y:JXY32-Y
EAFUS ID2315
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID5616-51-3
GoodScent IDrw1037521
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
Flavours
FlavorCitations
sulfur
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alliaceous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
savory
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference