(e)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal (CED0313360)

Record Information

Version

1.0

Creation Date

2026-09-01 12:52:05 UTC

Update Date

2026-09-01 12:52:05 UTC

SynCED ID

CED0313360

Secondary Accession Numbers

CHEM359216

Identification

Common Name

(e)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal

Class

Small Molecule

Description

(e)-5-methylsulfanyl-2-(methylsulfanylmethyl)pent-2-enal is a chemical compound with the formula C8H14OS2. It has an average molecular weight of 190.30 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₄OS₂

Average Molecular Mass

Not Available

Monoisotopic Mass

190.049 g/mol

CAS Registry Number

59902-01-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CSCCC=C(CSC)C=O

InChI Identifier

InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+

InChI Key

VVZWQNGEMWJSTM-XBXARRHUSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01r5-7900000000-24d128c1dc157b05d508	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	splash10-0006-0900000000-7378f3e88c6cce7b1256	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3900000000-69da492b84d20a068040	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03ds-9500000000-0529e355675229d4b39d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-5900000000-ccf353a4511348de5502	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9300000000-fabb69980d5c1ac22844	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-6ec1add226f529e6fc65	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01p9-1900000000-6ad67aecbc4da6295082	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-3464e00694c68ca9c1af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-e1d92d2a30bee517d754	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1900000000-fcc787404cee0b173c23	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ta-9700000000-5a1bee31e5a2d208e1ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-9000000000-aad0fbe0b37ed31ddd4d	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
831.0 Log mg/kg [470:1500]	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
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

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	Protein-S-isoprenylcysteine O-methyltransferase	P32584	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 5.30e-04 Supporting Reference Compounds 1 E-value 4.12601
Click to view 3D structure	Carboxypeptidase M	P14384	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	CD81 antigen	P60033	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.191 Low confidence Statistical Significance 3.60e-04 Supporting Reference Compounds 1 E-value 2.80257
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	Q9WVM4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.195 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 2 E-value 8.79696
Click to view 3D structure	Dipeptidase 1	P22412	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.17 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 17.8275
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0061 Supporting Reference Compounds 1 E-value 47.488
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.167 Low confidence Statistical Significance 0.8884 Supporting Reference Compounds 106 E-value 6916.36
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.175 Low confidence Statistical Significance 0.1987 Supporting Reference Compounds 20 E-value 1546.86
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.175 Low confidence Statistical Significance 0.4738 Supporting Reference Compounds 55 E-value 3688.57
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.15 Low confidence Statistical Significance 0.959 Supporting Reference Compounds 192 E-value 7465.51
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.15 Low confidence Statistical Significance 0.9271 Supporting Reference Compounds 127 E-value 7217.48
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.15 Low confidence Statistical Significance 0.9104 Supporting Reference Compounds 89 E-value 7087.7
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.224 Low confidence Statistical Significance 0.6946 Supporting Reference Compounds 47 E-value 5407.17
Click to view 3D structure	Lanosterol synthase	Q04782	Yeast	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.71911
Click to view 3D structure	Macrophage scavenger receptor types I and II	P21757	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.0114 Supporting Reference Compounds 1 E-value 88.5146
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.14 Low confidence Statistical Significance 0.0132 Supporting Reference Compounds 1 E-value 102.995
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.224 Low confidence Statistical Significance 0.9921 Supporting Reference Compounds 215 E-value 7723.19
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.139 Low confidence Statistical Significance 0.015 Supporting Reference Compounds 1 E-value 116.462
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.15 Low confidence Statistical Significance 0.1422 Supporting Reference Compounds 21 E-value 1106.78
Click to view 3D structure	Squalene epoxidase	A7L861	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.15 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 2 E-value 12.923
Click to view 3D structure	Squalene synthase ERG9	P29704	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.137 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.8812
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.136 Low confidence Statistical Significance 0.0115 Supporting Reference Compounds 1 E-value 89.5266
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.167 Low confidence Statistical Significance 0.0218 Supporting Reference Compounds 6 E-value 169.556
Click to view 3D structure	Squalene synthetase	Q6IE76	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.134 Low confidence Statistical Significance 0.1732 Supporting Reference Compounds 1 E-value 1348.27
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.151 Low confidence Statistical Significance 0.9674 Supporting Reference Compounds 70 E-value 7530.82