[3-(sulfanylmethyl)phenyl]methanethiol (CED0209956)

Record Information

Version

1.0

Creation Date

2026-08-24 11:48:15 UTC

Update Date

2026-08-24 11:48:15 UTC

SynCED ID

CED0209956

Secondary Accession Numbers

CHEM248895

Identification

Common Name

[3-(sulfanylmethyl)phenyl]methanethiol

Class

Small Molecule

Description

[3-(sulfanylmethyl)phenyl]methanethiol belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C8H10S2 and an average molecular weight of 170.30 g/mol. It has been identified in or released from one recorded source: electrical and electronic equipment, specifically electric hearing aids.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₀S₂

Average Molecular Mass

170.300 g/mol

Monoisotopic Mass

170.022 g/mol

CAS Registry Number

41563-69-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2

InChI Key

JSNABGZJVWSNOB-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
262.0 Log mg/kg [150:470]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	Not Available
CEDs000516	Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.	Electrical & Electronic Equipment	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	Not Available
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	Not Available
CEDs000619	Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.	Personal care & cosmetics	Not Available
CEDs000631	Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.	Textiles, leather & furnishings	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	Not Available
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Alanine--glyoxylate aminotransferase	P21549	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 1.80e-04 Supporting Reference Compounds 2 E-value 1.40129
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.321 Statistical Significance 0.0045 Supporting Reference Compounds 63 E-value 35.0322
Click to view 3D structure	Aminodeoxyfutalosine synthase	Q5SK48	Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.492
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y8	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.308 Statistical Significance 0.0028 Supporting Reference Compounds 18 E-value 21.7199
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.308 Statistical Significance 0.0573 Supporting Reference Compounds 203 E-value 445.765
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.308 Statistical Significance 0.0074 Supporting Reference Compounds 68 E-value 57.6863
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.3 Statistical Significance 0.007 Supporting Reference Compounds 9 E-value 54.1831
Click to view 3D structure	Trace amine-associated receptor 1	Q8HZ64	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.308 Statistical Significance 0.0014 Supporting Reference Compounds 8 E-value 11.2103
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.308 Statistical Significance 0.007 Supporting Reference Compounds 18 E-value 54.728
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.308 Statistical Significance 0.1988 Supporting Reference Compounds 451 E-value 1547.8
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.308 Statistical Significance 0.1721 Supporting Reference Compounds 380 E-value 1339.63
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.308 Statistical Significance 0.2742 Supporting Reference Compounds 593 E-value 2134.47
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.308 Statistical Significance 0.2696 Supporting Reference Compounds 506 E-value 2099.05
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.263 Low confidence Statistical Significance 0.019 Supporting Reference Compounds 92 E-value 147.602
Click to view 3D structure	Dihydrofolate reductase	P00381	Lactobacillus casei	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.263 Low confidence Statistical Significance 0.02 Supporting Reference Compounds 60 E-value 155.465
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.25 Low confidence Statistical Significance 0.4107 Supporting Reference Compounds 1103 E-value 3197.42
Click to view 3D structure	Dihydrofolate reductase	Q8Z9J9	Salmonella enterica subsp. enterica serovar Typhi	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.263 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 13 E-value 48.8893
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.25 Low confidence Statistical Significance 0.0523 Supporting Reference Compounds 51 E-value 406.996
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.294 Low confidence Statistical Significance 0.0084 Supporting Reference Compounds 47 E-value 65.3933
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.308 Statistical Significance 0.1617 Supporting Reference Compounds 297 E-value 1258.98
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.25 Low confidence Statistical Significance 0.0552 Supporting Reference Compounds 38 E-value 430.117
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.243 Low confidence Statistical Significance 0.4229 Supporting Reference Compounds 861 E-value 3292.09
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.269 Low confidence Statistical Significance 0.3567 Supporting Reference Compounds 562 E-value 2777.12
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.286 Low confidence Statistical Significance 0.2775 Supporting Reference Compounds 472 E-value 2160.39
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.269 Low confidence Statistical Significance 0.1925 Supporting Reference Compounds 229 E-value 1498.91