Record Information
Version1.0
Creation date2010-04-08 22:13:03 UTC
Update date2019-11-26 03:14:45 UTC
Primary IDFDB017379
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMintsulfide
DescriptionMintsulfide belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Mintsulfide is possibly neutral.
CAS Number72445-42-2
Structure
Thumb
Synonyms
SynonymSource
MintsulphideGenerator
Mint sulphideHMDB
MintsulfiteHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP3.83ALOGPS
logP4.39ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.12 m³·mol⁻¹ChemAxon
Polarizability28.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H24S
IUPAC name2-methyl-8-methylidene-5-(propan-2-yl)-11-thiatricyclo[5.3.1.0²,⁶]undecane
InChI IdentifierInChI=1S/C15H24S/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3
InChI KeyHVLGGQYBXOJMLO-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC2(C)C3CCC(=C)C(S3)C12
Average Molecular Weight236.416
Monoisotopic Molecular Weight236.159871458
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Thiane
  • Thiolane
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.21%; H 10.23%; S 13.56%DFC
Melting PointMp 64°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -64.2 (c, 10 in hexane)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMintsulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01vo-5950000000-cea204f9d7c8cffe56e2Spectrum
Predicted GC-MSMintsulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2490000000-0c8c78f35b2cbd8bc8552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0040-1900000000-6f032271f03a0e1076012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-9400000000-823e16b837a6870c23702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9e172f5a88a754e651cc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0290000000-13c560d938d9aad665b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4980000000-94179bb40418645b80ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-fdfe28ed81118aa417ad2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-fdfe28ed81118aa417ad2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002s-0960000000-16a2982324758e5cb26c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-bc1e9ff50df0ade82cef2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1690000000-3921efc43198a759c3952021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0690-9200000000-ffe5f43ad2fc002f96102021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID155724
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38151
CRC / DFC (Dictionary of Food Compounds) IDKXK20-M:KXK20-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021429
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