ContaminantDB: S,S'-hexane-1,6-diyldi(thiosulfate)

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:32:48 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044756

Identification

Common Name

S,S'-hexane-1,6-diyldi(thiosulfate)

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,6-Bis(sulphOsulphanyl)hexane	Generator

Chemical Formula

C₆H₁₄O₆S₄

Average Molecular Mass

310.410 g/mol

Monoisotopic Mass

309.967 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[6-(sulfosulfanyl)hexyl]sulfanyl}sulfonic acid

Traditional Name

[6-(sulfosulfanyl)hexyl]sulfanylsulfonic acid

SMILES

OS(=O)(=O)SCCCCCCSS(O)(=O)=O

InChI Identifier

InChI=1S/C6H14O6S4/c7-15(8,9)13-5-3-1-2-4-6-14-16(10,11)12/h1-6H2,(H,7,8,9)(H,10,11,12)

InChI Key

YLDBBIBJAUAZLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiosulfuric acids and derivatives

Sub Class

S-alkyl thiosulfates

Direct Parent

S-alkyl thiosulfates

Alternative Parents

Substituents

S-alkyl thiosulfate
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
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	0.94 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	1.36	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	66.25 m³·mol⁻¹	ChemAxon
Polarizability	29.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1539000000-f695d67e7180a6297fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-0920000000-4454d757aa8f42a17d26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-9400000000-78643c1ed3d9742d4dcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-4109000000-e22d421506357faaa427	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01si-9473000000-2042efe8364ca1735c58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q9-9600000000-7089f4b96479f0c5e370	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

79798

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

S,S'-hexane-1,6-diyldi(thiosulfate) (CHEM044756)

Structure for CHEM044756: S,S'-hexane-1,6-diyldi(thiosulfate)