ContaminantDB: 1-{[(methylsulphanyl)carbonyl]oxy}ethyl 2-methylpropanoate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:23:11 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044574

Identification

Common Name

1-{[(methylsulphanyl)carbonyl]oxy}ethyl 2-methylpropanoate

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
1-{[(methylsulfanyl)carbonyl]oxy}ethyl 2-methylpropanoic acid	Generator
1-{[(methylsulphanyl)carbonyl]oxy}ethyl 2-methylpropanoate	Generator
1-{[(methylsulphanyl)carbonyl]oxy}ethyl 2-methylpropanoic acid	Generator

Chemical Formula

C₈H₁₄O₄S

Average Molecular Mass

206.260 g/mol

Monoisotopic Mass

206.061 g/mol

CAS Registry Number

860035-07-0

IUPAC Name

1-{[(methylsulfanyl)carbonyl]oxy}ethyl 2-methylpropanoate

Traditional Name

1-{[(methylsulfanyl)carbonyl]oxy}ethyl 2-methylpropanoate

SMILES

CSC(=O)OC(C)OC(=O)C(C)C

InChI Identifier

InChI=1S/C8H14O4S/c1-5(2)7(9)11-6(3)12-8(10)13-4/h5-6H,1-4H3

InChI Key

HRMLDMALWZLZAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monothioacetals. Monothioacetals are compounds containing a monothioacetal functional group with the general structure R2C(OR')(SR').

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Monothioacetals

Direct Parent

Monothioacetals

Alternative Parents

Substituents

Monothioacetal
Thiocarbonic acid derivative
Carbonic acid derivative
Carboxylic acid ester
Sulfenyl compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.46 g/L	ALOGPS
logP	1.62	ALOGPS
logP	2.63	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.63 m³·mol⁻¹	ChemAxon
Polarizability	20.98 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	splash10-00y3-9200000000-27bf115396a2ebac6554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9100000000-01d35dd07a657c9f90bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006y-9000000000-c4dfc8448c7fc68ac588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-067j-9420000000-1dfb62a3e347e038f4d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-67cfdc442d851331513f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-2ebcc2205a97aef7dc88	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

57792689

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

1-{[(methylsulphanyl)carbonyl]oxy}ethyl 2-methylpropanoate (CHEM044574)

Structure for CHEM044574: 1-{[(methylsulphanyl)carbonyl]oxy}ethyl 2-methylpropanoate