ContaminantDB: 2,3,5,7,9-Pentathiadecane 2,2-dioxide

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:54:04 UTC

Update Date

2016-11-09 01:20:50 UTC

Accession Number

CHEM033056

Identification

Common Name

2,3,5,7,9-Pentathiadecane 2,2-dioxide

Class

Small Molecule

Description

2,3,5,7,9-Pentathiadecane 2,2-dioxide is found in mushrooms. 2,3,5,7,9-Pentathiadecane 2,2-dioxide is isolated from the shiitake mushroom (Lentinus edodes).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
SE-3	HMDB
Methanesulphonyl[({[(methyldisulphanyl)methyl]sulphanyl}methyl)sulphanyl]methane	Generator

Chemical Formula

C₅H₁₂O₂S₅

Average Molecular Mass

264.473 g/mol

Monoisotopic Mass

263.944 g/mol

CAS Registry Number

156430-94-3

IUPAC Name

methanesulfonyl[({[(methyldisulfanyl)methyl]sulfanyl}methyl)sulfanyl]methane

Traditional Name

methanesulfonyl[({[(methyldisulfanyl)methyl]sulfanyl}methyl)sulfanyl]methane

SMILES

CSSCSCSCS(C)(=O)=O

InChI Identifier

InChI=1S/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3

InChI Key

BHWJQDRVDKQMFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfonyls

Sub Class

Sulfones

Direct Parent

Sulfones

Alternative Parents

Substituents

Sulfone
Thioacetal
Dialkyldisulfide
Organic disulfide
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.23 g/L	ALOGPS
logP	1.05	ALOGPS
logP	0.94	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.93 m³·mol⁻¹	ChemAxon
Polarizability	27.79 Å³	ChemAxon
Number of Rings	0	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	splash10-000f-8900000000-b89e41a89ee49a4d20e7	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	splash10-03di-0190000000-df7e74fb6facf530a3e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3910000000-e9dc5f2e4ddfe51dc2c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-8920000000-0360c0f89361dabe5a3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1290000000-ed60b08e6727bab4c7be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9230000000-a94453402e99db6d9def	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-bff6f18d188d9a1067e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9200000000-3c66822f01a5a6694991	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-2f90fda370a6b1c93e92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3d8d3ff7b3f347027ed5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-2950000000-6fb8b82473b57440fbe8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002o-9200000000-a4e3acf39724c9639c54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-c0d948d5376efcb94e2e	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

HMDB0039734

FooDB ID

FDB019376

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057115

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9952282

ChEBI ID

Not Available

PubChem Compound ID

11777600

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2,3,5,7,9-Pentathiadecane 2,2-dioxide (CHEM033056)

Structure for CHEM033056: 2,3,5,7,9-Pentathiadecane 2,2-dioxide