ethyl-sulfanylmethanethioate (CED0081028)

Record Information

Version

1.0

Creation Date

2016-06-03 12:59:14 UTC

Update Date

2026-08-22 13:31:20 UTC

Accession Number

CHEM045251

Identification

Common Name

ethyl-sulfanylmethanethioate

Class

Small Molecule

Description

Ethyl-sulfanylmethanethioate is an organic compound with the formula C3H6OS2 and an average molecular weight of 122.20 g/mol. Ethyl-sulfanylmethanethioate belongs to the organosulfur compounds, a superclass within the organic compounds. The compound is found in or released from 29 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials, among eight other sources. In the category of household cleaning and consumer products, it is linked to bleaching agents, cigar cigarettes, devices for igniting matches, other smoking requisites, and perfumes within detergents and soaps, as well as five additional sources. Regarding building and construction, the compound is found in ceilings and sunshades awnings or outside screens. Furthermore, ethyl-sulfanylmethanethioate is released from sources related to food, food processing, and cookware, specifically including food preservation, processing meats, and fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl xanthogenic acid	Generator
Potassium ethylxanthate	MeSH
Sodium ethylxanthate	MeSH
Ethylxanthate	MeSH
Cobalt ethylxanthate	MeSH
Ethyl xanthogenate	MeSH

Chemical Formula

C₃H₆OS₂

Average Molecular Mass

122.200 g/mol

Monoisotopic Mass

121.986 g/mol

CAS Registry Number

151-01-9

IUPAC Name

ethyl sulfanylmethanethioate

Traditional Name

ethyl sulfanylmethanethioate

SMILES

CCOC(S)=S

InChI Identifier

InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)

InChI Key

ZOOODBUHSVUZEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organosulfur compounds

Alternative Parents

Substituents

Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.36 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.16	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	33.42 m³·mol⁻¹	ChemAxon
Polarizability	12.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-004i-9000000000-5018ce80ed8c60bf6620	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-9700000000-368222894615bd01af8a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-9500000000-730d4206a159050ff09f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-9000000000-7f994f8a245c8e266200	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-5900000000-764f0fcfdf346dfa70a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0075-9300000000-15758da4479cca53baf0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000y-9000000000-ca32ee855dbc35f30c88	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-9700000000-7df85e8f426113284667	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-05fa4e3edea82fd450a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-10b20317f16ce7dce20e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9300000000-c498533d3f336d10081e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-9000000000-7032e18cb6b2bf80e650	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-9000000000-3e58ded16b972161e87e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
921.0	Log mg/kg	[520:1600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
495	Ceilings	Building & Construction	Not Available
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
557	Devices For Igniting Matches	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available
568	Tobacco Product Moisture Control	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available
663	Sanitary Equipment	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Gasdermin-D	P57764	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Gasdermin-D	Q9D8T2	Mus musculus	Predicted (SEA)	0.233548
Click to view 3D structure	Histidine biosynthesis bifunctional protein HisB	P06987	Escherichia coli O26:H11 str. CFSAN001629	Predicted (SEA)	3.81461
Click to view 3D structure	Carbamate kinase	O97438	Giardia intestinalis	Predicted (SEA)	0.467095
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	38.8468
Click to view 3D structure	Metallo-beta-lactamase VIM-2	D1MEN9	Pseudomonas aeruginosa	Predicted (SEA)	0.544945
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	2794.4
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	2994.94
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	4676.64
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4251.66
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	5698.87
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	299.019
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	4788.97
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	15.7255
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	5543.18
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	5550.03
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	5667.89
Click to view 3D structure	Carbonic anhydrase 1	Q9V396	Drosophila melanogaster	Predicted (SEA)	1.08989
Click to view 3D structure	Carbonic anhydrase 2, isoform A	Q9VTU8	Drosophila melanogaster	Predicted (SEA)	1.08989
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	4451.89
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7400.97
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	4250.49
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	6168.15
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	6838.74
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	6775.53