Showing Compound S,S'-Ethylidene dithioacetate (FDB016635)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:33 UTC

Update date

2019-11-26 03:13:32 UTC

Primary ID

FDB016635

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S,S'-Ethylidene dithioacetate

Description

S,S'-Ethylidene dithioacetate belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. S,S'-Ethylidene dithioacetate has been detected, but not quantified in, citrus. This could make S,s'-ethylidene dithioacetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on S,S'-Ethylidene dithioacetate.

CAS Number

20266-80-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.86 g/L	ALOGPS
logP	1.43	ALOGPS
logP	0.93	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.44 m³·mol⁻¹	ChemAxon
Polarizability	17.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H10O2S2

IUPAC name

1-{[1-(acetylsulfanyl)ethyl]sulfanyl}ethan-1-one

InChI Identifier

InChI=1S/C6H10O2S2/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3

InChI Key

LYDNSJZGZJIMLH-UHFFFAOYSA-N

Isomeric SMILES

CC(SC(C)=O)SC(C)=O

Average Molecular Weight

178.272

Monoisotopic Molecular Weight

178.012220944

Classification

Description

Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioacetals

Sub Class

Dithioacetals

Direct Parent

Dithioacetals

Alternative Parents

Substituents

Thioacetal
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.002 41°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 40.42%; H 5.65%; O 17.95%; S 35.97%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S,S'-Ethylidene dithioacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9400000000-cfbd1e02a7ddd5be7aca	Spectrum
Predicted GC-MS	S,S'-Ethylidene dithioacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004r-6900000000-5dab2ee2318d0518a4cf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fb9-8900000000-b191fa282adad6b26281	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-1096e0da11b1fe39016a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-1900000000-fb55755f59f66e0f1399	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003u-5900000000-44ed8506e5a7d81d562e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-9f2a02ad784955bc06f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-2d23c397bb39bc12d5ca	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-b50666742802a71d9e41	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-5380d10c7f38b4819930	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udl-7900000000-76a3fa4f149455d27779	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9100000000-cf4534e9b1d5b803269a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-d9122b51683831fadfe9	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777191

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12453928

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37553

CRC / DFC (Dictionary of Food Compounds) ID

KQY21-I:KRY61-B

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound S,S'-Ethylidene dithioacetate (FDB016635)

Structure for FDB016635 (S,S'-Ethylidene dithioacetate)