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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:17 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005524

Identification

Common Name

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

Class

Small 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,8-Epithio-p-menthane	HMDB
4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octane	HMDB
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octane	HMDB
4,7,7-Trimethyl-endo-6-thiabicyclo(3.2.1)octane	HMDB
exo-(-)-4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octane	HMDB

Chemical Formula

C₁₀H₁₈S

Average Molecular Mass

170.315 g/mol

Monoisotopic Mass

170.113 g/mol

CAS Registry Number

68398-18-5

IUPAC Name

4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

Traditional Name

4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane

SMILES

CC1CCC2CC1SC2(C)C

InChI Identifier

InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3

InChI Key

FAXNZPOZWCWYBD-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiepanes

Sub Class

Not Available

Direct Parent

Thiepanes

Alternative Parents

Substituents

Thiepane
Thiolane
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.01	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	51.82 m³·mol⁻¹	ChemAxon
Polarizability	20.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-6900000000-8b2b9ed2c8da05e5a404	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-d1ab69fccb6166c355db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9800000000-35e2bdf5c3c63aca4908	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbd-9300000000-6abb270d4ad66f638ace	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-5483ae73e24974f6788f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-ed78fc6c65be44cad435	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00gi-9000000000-71f2f10daf91cddaa1d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-a408b3cb85c882dcb9a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-06181445d374cd1d8f49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-e383d2b9396b4abf9f4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-610ee73f2526076a1fe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fs-9800000000-623af0f803e1d56ef42e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9100000000-8a0e5367863145910adc	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032251

FooDB ID

FDB009359

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

98299

ChEBI ID

Not Available

PubChem Compound ID

109332

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. EAFUS: Everything Added to Food in the United States.

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

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