ContaminantDB: 3-(ACETYLTHIO)-2-METHYLFURAN

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:52:41 UTC

Update Date

2016-11-09 01:09:23 UTC

Accession Number

CHEM004614

Identification

Common Name

3-(ACETYLTHIO)-2-METHYLFURAN

Class

Small Molecule

Description

3-(Acetylthio)-2-methylfuran is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-furanthiol, acetate	HMDB
Ethanethioic acid, S-(2-methyl-3-furanyl) ester	HMDB
S-(2-Methyl-3-furyl) ethanethioate	HMDB
S-(2-Methyl-3-furyl)-ethanethioate	HMDB
1-[(2-Methylfuran-3-yl)sulphanyl]ethan-1-one	HMDB

Chemical Formula

C₇H₈O₂S

Average Molecular Mass

156.202 g/mol

Monoisotopic Mass

156.025 g/mol

CAS Registry Number

55764-25-5

IUPAC Name

1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one

Traditional Name

1-[(2-methylfuran-3-yl)sulfanyl]ethanone

SMILES

CC(=O)SC1=C(C)OC=C1

InChI Identifier

InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3

InChI Key

PQFIBPDAGFGLBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Furan
Heteroaromatic compound
Carbothioic s-ester
Thiocarboxylic acid ester
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.93 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.39	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.3 m³·mol⁻¹	ChemAxon
Polarizability	15.51 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5900000000-813dedf8ca9615d26b4b	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	splash10-066r-0900000000-4082855776d3efa6ce70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-0900000000-73a0fa10fe22e343337a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02mr-9400000000-fe26acb6dc6a611dba2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-23c17bb8850fb69fc27a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-7900000000-9c3b1f81559a75a8e16e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-60ad27ba0a9f331fb2aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-a47f00149f2994a4bf43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9600000000-39ff6a2f3578a7b4f886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-c97e395a4a0252518cbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-7900000000-fa376887bd7baec13a78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02u0-9700000000-0aa9cc03de97c2b63242	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9400000000-fb677959e1ae97b77612	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

HMDB0032160

FooDB ID

FDB008894

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

97804

ChEBI ID

Not Available

PubChem Compound ID

108765

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. EAFUS: Everything Added to Food in the United States.

3-(ACETYLTHIO)-2-METHYLFURAN (CHEM004614)

Structure for CHEM004614: 3-(ACETYLTHIO)-2-METHYLFURAN