ContaminantDB: 2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:21 UTC

Update Date

2016-11-09 01:09:48 UTC

Accession Number

CHEM006757

Identification

Common Name

2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN

Class

Small Molecule

Description

A member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-(thioacetoxy)-4,5-dihydrofuran	ChEBI
2-Methyl-3-thioacetoxy-4,5-dihydrofuran	ChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetate	ChEBI
4,5-Dihydro-2-methyl-3-furanthiyl acetate	ChEBI
Ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) ester	ChEBI
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetate	ChEBI
2-Methyl-4,5-dihydro-3-furanthiol acetic acid	Generator
4,5-Dihydro-2-methyl-3-furanthiyl acetic acid	Generator
Ethanethioate, S-(4,5-dihydro-2-methyl-3-furanyl) ester	Generator
S-(4,5-Dihydro-2-methyl-3-furyl) thioacetic acid	Generator
S-(4,5-Dihydro-2-methyl-3-furanyl) ethanethioic acid	Generator
3-Furanthiol, 4,5-dihydro-2-methyl-, acetate	HMDB
Acetic acid, thio-, S-(4,5-dihydro-2-methyl-3-furyl) ester	HMDB
FEMA 3636	HMDB
S-(4,5-dihydro-2-Methyl-3-furanyl) ethanethioate, 9ci	HMDB
S-(4,5-dihydro-2-Methyl-3-furyl) ethanethioate	HMDB

Chemical Formula

C₇H₁₀O₂S

Average Molecular Mass

158.218 g/mol

Monoisotopic Mass

158.040 g/mol

CAS Registry Number

26486-14-6

IUPAC Name

1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethan-1-one

Traditional Name

1-[(2-methyl-4,5-dihydrofuran-3-yl)sulfanyl]ethanone

SMILES

CC(=O)SC1=C(C)OCC1

InChI Identifier

InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3

InChI Key

YDYAMYYOQBGPRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Not Available

Direct Parent

Dihydrofurans

Alternative Parents

Substituents

Dihydrofuran
Carbothioic s-ester
Thiocarboxylic acid ester
Oxacycle
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	10.5 g/L	ALOGPS
logP	1.3	ALOGPS
logP	0.069	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.06 m³·mol⁻¹	ChemAxon
Polarizability	16.2 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	splash10-00kf-9400000000-7abb21deca903158577a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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-2900000000-afde3190cbc0e1232f70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-3900000000-8141351d990508cb0051	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-151368e2442d0679f4bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-f10015ecf5b885fb820f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4900000000-0fcc52038de8c8a5ce3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9200000000-195f865644fd3f395645	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aou-3900000000-30cb399810f29ba5c4fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9600000000-cbc11b0384bdadeeeaa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9200000000-b527bb54740c43942043	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ec-9000000000-1481aa1d0b29c4af4e50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01bc-9600000000-5381adc194bf41f7a870	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-9200000000-b50e8ccb0e2fd8d62216	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

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

HMDB0037786

FooDB ID

FDB016930

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

20127092

ChEBI ID

131456

PubChem Compound ID

20831821

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN (CHEM006757)

Structure for CHEM006757: 2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN