ContaminantDB: 2-({[3-(methylsulfanyl)phenyl]carbamoyl}oxy)ethyl prop-2-enoate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:51:24 UTC

Update Date

2016-11-09 01:23:17 UTC

Accession Number

CHEM045130

Identification

Common Name

2-({[3-(methylsulfanyl)phenyl]carbamoyl}oxy)ethyl prop-2-enoate

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
2-({[3-(methylsulfanyl)phenyl]-C-hydroxycarbonimidoyl}oxy)ethyl prop-2-enoic acid	Generator
2-({[3-(methylsulphanyl)phenyl]-C-hydroxycarbonimidoyl}oxy)ethyl prop-2-enoate	Generator
2-({[3-(methylsulphanyl)phenyl]-C-hydroxycarbonimidoyl}oxy)ethyl prop-2-enoic acid	Generator

Chemical Formula

C₁₃H₁₅NO₄S

Average Molecular Mass

281.330 g/mol

Monoisotopic Mass

281.072 g/mol

CAS Registry Number

1207339-61-4

IUPAC Name

2-({[3-(methylsulfanyl)phenyl]-C-hydroxycarbonimidoyl}oxy)ethyl prop-2-enoate

Traditional Name

2-({[3-(methylsulfanyl)phenyl]-C-hydroxycarbonimidoyl}oxy)ethyl prop-2-enoate

SMILES

CSC1=CC=CC(=C1)N=C(O)OCCOC(=O)C=C

InChI Identifier

InChI=1S/C13H15NO4S/c1-3-12(15)17-7-8-18-13(16)14-10-5-4-6-11(9-10)19-2/h3-6,9H,1,7-8H2,2H3,(H,14,16)

InChI Key

FYRZOXZLXPDHOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
Aryl thioether
Thiophenol ether
Alkylarylthioether
Acrylic acid ester
Carbamic acid ester
Acrylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carbonic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.033 g/L	ALOGPS
logP	2.19	ALOGPS
logP	3.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	76.42 m³·mol⁻¹	ChemAxon
Polarizability	29.31 Å³	ChemAxon
Number of Rings	1	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	splash10-001i-4950000000-665e4ad58922757d7fe5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-5910000000-a6b860df2cef95246b40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-3900000000-a3b1c7a4028fd67ec7b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0hta-8920000000-b099883fe77059fa5704	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ht9-5910000000-8e88774d2cfcbea7c45a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdy-9200000000-9ee7913d083b7030b0f3	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

59273262

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

2-({[3-(methylsulfanyl)phenyl]carbamoyl}oxy)ethyl prop-2-enoate (CHEM045130)

Structure for CHEM045130: 2-({[3-(methylsulfanyl)phenyl]carbamoyl}oxy)ethyl prop-2-enoate