ContaminantDB: S-ETHYL 2-ACETYLAMINOETHANETHIOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:37 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005552

Identification

Common Name

S-ETHYL 2-ACETYLAMINOETHANETHIOATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[2-(Ethylsulfanyl)-2-oxoethyl]ethanimidate	Generator
N-[2-(Ethylsulphanyl)-2-oxoethyl]ethanimidate	Generator
N-[2-(Ethylsulphanyl)-2-oxoethyl]ethanimidic acid	Generator
S-Ethyl 2-acetylaminoethanethioic acid	Generator

Chemical Formula

C₆H₁₁NO₂S

Average Molecular Mass

161.220 g/mol

Monoisotopic Mass

161.051 g/mol

CAS Registry Number

4396-62-7

IUPAC Name

N-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid

Traditional Name

N-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid

SMILES

CCSC(=O)CN=C(C)O

InChI Identifier

InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)

InChI Key

LLRORYLEZABTBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen 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	8.78 g/L	ALOGPS
logP	0.74	ALOGPS
logP	0.64	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	6	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	41.83 m³·mol⁻¹	ChemAxon
Polarizability	16.63 Å³	ChemAxon
Number of Rings	0	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	splash10-0300-3900000000-2be6e15f82b4ae78965d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-4900000000-04e6f031868d15823bce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-b5544f0633a1128a5f2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9600000000-e51e4021119ce87600e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-9200000000-783eb76e92fdbc97522e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvr-9000000000-b9983154f630577ad818	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0g4i-4900000000-31c8c0515e3590dade84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-2d1ddc314cfabdf204eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-022c-9000000000-37e8aa0e9649b6c38b01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-e19d6f63aab883fba457	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-2d2f86786d88bd9f927e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-3daa898bd1be2406e586	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

HMDB0303225

FooDB ID

FDB009371

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

23351145

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

S-ETHYL 2-ACETYLAMINOETHANETHIOATE (CHEM005552)

Structure for CHEM005552: S-ETHYL 2-ACETYLAMINOETHANETHIOATE