ContaminantDB: Di-1-propenyl trisulfide

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:19:15 UTC

Update Date

2016-11-09 01:18:03 UTC

Accession Number

CHEM025320

Identification

Common Name

Di-1-propenyl trisulfide

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Di(1-propenyl) trisulphide	Generator
Di-1-propenyl trisulphide	Generator

Chemical Formula

C₆H₁₀S₃

Average Molecular Mass

178.330 g/mol

Monoisotopic Mass

177.994 g/mol

CAS Registry Number

Not Available

IUPAC Name

bis[(1E)-prop-1-en-1-yl]trisulfane

Traditional Name

bis[(1E)-prop-1-en-1-yl]trisulfane

SMILES

[H]\C(C)=C(\[H])SSS\C([H])=C(/[H])C

InChI Identifier

InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-6H,1-2H3/b5-3+,6-4+

InChI Key

RWAJLLGQYHTAMT-GGWOSOGESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic trisulfides

Sub Class

Not Available

Direct Parent

Organic trisulfides

Alternative Parents

Substituents

Organic trisulfide
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	0.17 g/L	ALOGPS
logP	3.46	ALOGPS
logP	3.42	ChemAxon
logS	-3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	51.65 m³·mol⁻¹	ChemAxon
Polarizability	18.41 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-4900000000-024e39ad5f517817e372	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9300000000-7a2de885cb50af23e65c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a28fbd91c18df746e409	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-6d953c66e23d9c893990	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-9600000000-aa95d079a0b12e629741	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fl9-9600000000-4ce70a6f8fafe6a10478	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9700000000-3dc388aa040313b5b710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-0bc93c2eb0b7dff8308f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0229-9000000000-0fa6230ee5615a84a3c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0mdi-6900000000-7130e5830d1ecea27d09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-5c7029d2429e00375d1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-d90a8eacb4c8775fdd01	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

HMDB0302184

FooDB ID

FDB003584

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

4509624

ChEBI ID

Not Available

PubChem Compound ID

5352793

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

Di-1-propenyl trisulfide (CHEM025320)

Structure for CHEM025320: Di-1-propenyl trisulfide