ContaminantDB: Hexa-1,5-dienyl trisulfide

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:19:38 UTC

Update Date

2016-11-09 01:18:03 UTC

Accession Number

CHEM025331

Identification

Common Name

Hexa-1,5-dienyl trisulfide

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(1E)-Hexa-1,5-dien-1-ylsulphanyl]dithioperoxol	Generator
Hexa-1,5-dienyl trisulphide	Generator

Chemical Formula

C₆H₁₀S₃

Average Molecular Mass

178.339 g/mol

Monoisotopic Mass

177.994 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(1E)-hexa-1,5-dien-1-ylsulfanyl]dithioperoxol

Traditional Name

(1E)-hexa-1,5-dien-1-ylsulfanyldithioperoxol

SMILES

SSS\C=C\CCC=C

InChI Identifier

InChI=1S/C6H10S3/c1-2-3-4-5-6-8-9-7/h2,5-7H,1,3-4H2/b6-5+

InChI Key

UHZPAMDDFODOJH-AATRIKPKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfenyl compounds

Sub Class

Not Available

Direct Parent

Sulfenyl compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Sulfenyl compound
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	0.095 g/L	ALOGPS
logP	2.59	ALOGPS
logP	3.56	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.11 m³·mol⁻¹	ChemAxon
Polarizability	18.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3900000000-d88975932ae61445fbdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-6900000000-dbf6e9d4113f832275a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0frx-9000000000-7df22040f024a73c8ca9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0900000000-d385a321ea2ab1b179fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-c58e42c8bc36cd242d19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-1ad2a1783967d80d4b62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01si-9400000000-8bc425971ab8eb2a2ac3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-c4c4f82e063f73c958b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-9000000000-8083b3b4c3005929ba83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-6d91f0315d7ca137de14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-67aab29a2a7428a4e3d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e31900dc19d288911399	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

HMDB0302191

FooDB ID

FDB003634

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

59696666

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Hexa-1,5-dienyl trisulfide (CHEM025331)

Structure for CHEM025331: Hexa-1,5-dienyl trisulfide