ContaminantDB: 2-(METHYLTHIO)ETHANOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:27 UTC

Update Date

2016-11-09 01:09:48 UTC

Accession Number

CHEM006767

Identification

Common Name

2-(METHYLTHIO)ETHANOL

Class

Small Molecule

Description

A primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2-(methylthio)-ethane	ChEBI
2-Hydroxyethyl methyl sulfide	ChEBI
2-Methylmercaptoethanol	ChEBI
beta-(Methylthio)ethanol	ChEBI
beta-Hydroxyethyl methyl sulfide	ChEBI
beta-Methylmercaptoethanol	ChEBI
Hydroxyethyl methyl sulfide	ChEBI
Methyl 2-hydroxyethyl sulfide	ChEBI
Methylthioethanol	ChEBI
S-Methylmercaptoethanol	ChEBI
2-Hydroxyethyl methyl sulphide	Generator
b-(Methylthio)ethanol	Generator
Β-(methylthio)ethanol	Generator
b-Hydroxyethyl methyl sulfide	Generator
b-Hydroxyethyl methyl sulphide	Generator
beta-Hydroxyethyl methyl sulphide	Generator
Β-hydroxyethyl methyl sulfide	Generator
Β-hydroxyethyl methyl sulphide	Generator
b-Methylmercaptoethanol	Generator
Β-methylmercaptoethanol	Generator
Hydroxyethyl methyl sulphide	Generator
Methyl 2-hydroxyethyl sulphide	Generator
2-(methylmercapto)Ethanol	HMDB
2-(Methylsulfanyl)ethanol	HMDB
2-(methylthio)-Ethanol	HMDB
2-MethyIthioethanol	HMDB
2-Methylsulfanyl-ethanol	HMDB
Methylmercaptoethanol	HMDB
2-(Methylthio)ethanol	ChEBI

Chemical Formula

C₃H₈OS

Average Molecular Mass

92.160 g/mol

Monoisotopic Mass

92.030 g/mol

CAS Registry Number

5271-38-5

IUPAC Name

2-(methylsulfanyl)ethan-1-ol

Traditional Name

2-(methylthio)ethanol

SMILES

CSCCO

InChI Identifier

InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3

InChI Key

WBBPRCNXBQTYLF-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

aliphatic sulfide (CHEBI:63861 )
primary alcohol (CHEBI:63861 )
an organosulfur compound (CPD-7677 )

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	79.2 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	0.27	ChemAxon
logS	-0.07	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	2	ChemAxon
Refractivity	25.39 m³·mol⁻¹	ChemAxon
Polarizability	10.2 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03dm-9000000000-72514bd7603ac40929c9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03dm-9000000000-72514bd7603ac40929c9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9000000000-66f2103dca58663d03be	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-6819d755c65ba4dc4dd0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-bd10fe52ce0bd1c4c733	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002g-9000000000-928c1e53f1d0ec1fb9ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9000000000-cbb33698ecabe8590735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-2e5f9370fce39a5bc431	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9000000000-96f50c1abf923f3b0525	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-93404944d1699f2fe8e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-9000000000-48b633b67fce8cb09f9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ta-9000000000-9422ef976f1a6b7fa48a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-405eff135d5795cc286f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum