ContaminantDB: Methyl 1-propene-1-sulfenoselenoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:00:01 UTC

Update Date

2016-11-09 01:17:58 UTC

Accession Number

CHEM024903

Identification

Common Name

Methyl 1-propene-1-sulfenoselenoate

Class

Small Molecule

Description

Methyl 1-propene-1-sulfenoselenoate is found in onion-family vegetables. Methyl 1-propene-1-sulfenoselenoate is a constituent of Allium sp

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 1-propene-1-sulfenoselenoic acid	Generator
Methyl 1-propene-1-sulphenoselenoate	Generator
Methyl 1-propene-1-sulphenoselenoic acid	Generator
4-Thia-5-selena-2-hexene	HMDB
Methyl 1-propene-1-sulfenoselenoate, 9ci	HMDB
(1E)-1-[(Methylselanyl)sulphanyl]prop-1-ene	HMDB

Chemical Formula

C₄H₈SSe

Average Molecular Mass

167.130 g/mol

Monoisotopic Mass

167.951 g/mol

CAS Registry Number

Not Available

IUPAC Name

(1E)-1-[(methylselanyl)sulfanyl]prop-1-ene

Traditional Name

(1E)-1-[(methylselanyl)sulfanyl]prop-1-ene

SMILES

C[Se]S\C=C\C

InChI Identifier

InChI=1S/C4H8SSe/c1-3-4-5-6-2/h3-4H,1-2H3/b4-3+

InChI Key

PKWUFFFGGWGNIG-ONEGZZNKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thioselenides. These are organic compounds containing a sulfur-selenium bond. This class is restricted to compounds where at least one of the sulfur or selenium atoms is linked to a carbon atom.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioselenides

Sub Class

Not Available

Direct Parent

Thioselenides

Alternative Parents

Substituents

Thioselenide
Sulfenyl compound
Hydrocarbon derivative
Organoselenium 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	3.06 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.67	ChemAxon
logS	-1.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.84 m³·mol⁻¹	ChemAxon
Polarizability	12.7 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-e5fac2e96685befbd349	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	splash10-014i-1900000000-fa75d2e418c74c38dbee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00tf-9600000000-563a1ab92d5c34acf082	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-39bf52942761958fa87c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-981374d767305a640da7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00mo-4900000000-5381b2bb86bef56c47fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-6900000000-74237449d31be211a574	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9400000000-69f95d2e01f95a6744cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-7900000000-cb748248711a03844f3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1900000000-7b2c1aa3709ca101d545	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9200000000-dc16a21844c321ad8d53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-9400000000-06ba96f1ed4a62b9dbe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-3e27cc42c6377342dfe1	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0030880

FooDB ID

FDB002841

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

30776858

ChEBI ID

Not Available

PubChem Compound ID

14907473

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.

Methyl 1-propene-1-sulfenoselenoate (CHEM024903)

Structure for CHEM024903: Methyl 1-propene-1-sulfenoselenoate