ContaminantDB: ETHYL 2-HYDROXYETHYL SULFIDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:04:34 UTC

Update Date

2026-08-22 15:32:34 UTC

Accession Number

CHEM005624

Identification

Common Name

ETHYL 2-HYDROXYETHYL SULFIDE

Class

Small Molecule

Description

ETHYL 2-HYDROXYETHYL SULFIDE is an organic compound with the formula C4H10OS and an average molecular weight of 106.18 g/mol. ETHYL 2-HYDROXYETHYL SULFIDE belongs to the dialkylthioethers, a subclass of thioethers within the organic compounds. In industrial contexts, the compound is utilized as a nutrient and a flavouring agent. It has been identified in seven recorded sources, including drinking water and water supply systems. Within the food, food processing, and cookware sectors, it is associated with the processing of meats. It is also found in electrical and electronic equipment, specifically in electrodes and conductors or conductive bodies characterized by the conductive materials. Additionally, the compound is present in household cleaning and consumer products, such as soap detergents, bleaching agents, and perfumes within detergents and soaps. The recorded route of exposure for this substance is oral.

Contaminant Sources

EAFUS Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₄H₁₀OS

Average Molecular Mass

106.180 g/mol

Monoisotopic Mass

106.045 g/mol

CAS Registry Number

110-77-0

IUPAC Name

2-ethylsulfanylethanol

Traditional Name

ethanol, 2-(ethylthio)-

SMILES

CCSCCO

InChI Identifier

InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3

InChI Key

LNRIEBFNWGMXKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	32.6 g/L	ALOGPS
logP	0.61	ALOGPS
logP	0.53	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	15.55	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.18 m³·mol⁻¹	ChemAxon
Polarizability	12.28 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	splash10-0bt9-9600000000-9d96e7e0c589466fb0d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08i0-9100000000-22320d48aea5f310667f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-9000000000-e745ae28043149caac8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bvi-9300000000-32b9a05ef4c2f97919f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i0-9000000000-4dbbef3c9bab1d513359	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-719ecf89841ee6399010	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

8075

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 2-HYDROXYETHYL SULFIDE (CHEM005624)

Structure for CHEM005624: ETHYL 2-HYDROXYETHYL SULFIDE