(+/-)-2,8-EPITHIO-CIS-P-MENTHANE (CHEM005524)

Record Information
Version1.0
Creation Date2016-05-19 02:03:17 UTC
Update Date2026-08-18 02:39:29 UTC
Accession NumberCHEM005524
Identification
Common Name(+/-)-2,8-EPITHIO-CIS-P-MENTHANE
ClassSmall Molecule
Description
(+/-)-2,8-Epithio-cis-p-menthane is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,8-Epithio-p-menthaneHMDB
4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octaneHMDB
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octaneHMDB
4,7,7-Trimethyl-endo-6-thiabicyclo(3.2.1)octaneHMDB
exo-(-)-4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octaneHMDB
Chemical FormulaC10H18S
Average Molecular Mass170.315 g/mol
Monoisotopic Mass170.113 g/mol
CAS Registry Number68398-18-5
IUPAC Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
Traditional Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
SMILESCC1CCC2CC1SC2(C)C
InChI IdentifierInChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyFAXNZPOZWCWYBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiepanes
Sub ClassNot Available
Direct ParentThiepanes
Alternative Parents
Substituents
  • Thiepane
  • Thiolane
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.012 g/LALOGPS
logP3.85ALOGPS
logP3.01ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.82 m³·mol⁻¹ChemAxon
Polarizability20.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDHMDB0032251
FooDB IDFDB009359
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID98299
ChEBI IDNot Available
PubChem Compound ID109332
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.