ContaminantDB: ETHYL 3-(METHYLTHIO)-CIS-2-PROPENOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:04:59 UTC

Update Date

2016-11-09 01:09:35 UTC

Accession Number

CHEM005667

Identification

Common Name

ETHYL 3-(METHYLTHIO)-CIS-2-PROPENOATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl (2Z)-3-(methylsulfanyl)prop-2-enoic acid	Generator
Ethyl (2Z)-3-(methylsulphanyl)prop-2-enoate	Generator
Ethyl (2Z)-3-(methylsulphanyl)prop-2-enoic acid	Generator

Chemical Formula

C₆H₁₀O₂S

Average Molecular Mass

146.200 g/mol

Monoisotopic Mass

146.040 g/mol

CAS Registry Number

136115-66-7

IUPAC Name

ethyl (2Z)-3-(methylsulfanyl)prop-2-enoate

Traditional Name

ethyl (2Z)-3-(methylsulfanyl)prop-2-enoate

SMILES

[H]\C(SC)=C(/[H])C(=O)OCC

InChI Identifier

InChI=1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3/b5-4-

InChI Key

DNNJFSSUXIAKAI-PLNGDYQASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Vinylogous thioesters

Sub Class

Not Available

Direct Parent

Vinylogous thioesters

Alternative Parents

Substituents

Vinylogous thioester
Acrylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Thioenolether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Carbonyl group
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	4.52 g/L	ALOGPS
logP	1.45	ALOGPS
logP	1.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.66 m³·mol⁻¹	ChemAxon
Polarizability	15.04 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	splash10-0002-2900000000-a939008de4a818157742	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-9800000000-d908e00658618f96bff9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fft-9100000000-3c929621a48ba1e4c89a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9400000000-bff48d0c773707f1d5c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-2be9dab3e0c48c8b4aaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e6d5f81731323e507815	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

5369326

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

ETHYL 3-(METHYLTHIO)-CIS-2-PROPENOATE (CHEM005667)

Structure for CHEM005667: ETHYL 3-(METHYLTHIO)-CIS-2-PROPENOATE