(Z)-Thiothixene (CED0067658)

Record Information

Version

1.0

Creation Date

2026-04-06 04:14:45 UTC

Update Date

2026-08-22 01:16:44 UTC

Accession Number

CHEM117430

Identification

Common Name

(Z)-Thiothixene

Class

Small Molecule

Description

(Z)-Thiothixene is an organoheterocyclic compound with the chemical formula C23H29N3O2S2 and an average molecular weight of 443.62 g/mol. (Z)-Thiothixene belongs to the 1-benzothiopyrans, a subclass of benzothiopyrans within the organic compounds. This substance is found in or released from five recorded sources. These include electrical and electronic equipment, specifically antennas and X-ray tubes. It is also associated with household cleaning and consumer products, such as other smoking requisites and non-electric simulated smoking devices. Additionally, it has been identified in building and construction materials, specifically tents or canopies.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉N₃O₂S₂

Average Molecular Mass

443.620 g/mol

Monoisotopic Mass

443.170 g/mol

CAS Registry Number

5591-45-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)C2=CCCN2CCN(C)CC2)C=C1

InChI Identifier

InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

InChI Key

GFBKORZTTCHDGY-UWVJOHFNSA-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	splash10-01p7-9308200000-52b945dc901ba41a91c7	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-007c-3593200000-8fe6b44b1210ffa933d1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0000900000-6aa6254b49096ef09aad	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0000900000-5428adb371bd4bdc7b36	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000f-8389500000-52eb8fcb0fd8490f1c66	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-007a-4191000000-781e4a9b062cbb242a0c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00ds-2290000000-0fca1120c4649dbf4f61	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-007c-3593200000-8fe6b44b1210ffa933d1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0000900000-6aa6254b49096ef09aad	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0000900000-5428adb371bd4bdc7b36	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-007a-4191000000-781e4a9b062cbb242a0c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000f-8389500000-63b2a4489b14b8d8063f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-007a-4191000000-825830f5398c2f3fee1d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00ds-2290000000-9e03345e3d10c45d2ef2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00ds-2290000000-0fca1120c4649dbf4f61	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000f-8389500000-c86adeec70c79aff407a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0103900000-bf4826507276fd0fab3d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6y-0419300000-b640f1110ae72a7103a7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-059i-9373000000-ad0d17f5724d06ea5fad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000900000-a2afb567b8b4ddb67d36	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-9207800000-429adb5832ee1e8650c0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052g-9200000000-c85846b09b6835e58111	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0001900000-3d16f0559fcef09b79cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0119600000-669848067fc5da3982c9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0c01-9213000000-7d758c33609d48409724	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000900000-1bad68f81d572044bd5e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1114900000-912dde4416c17996968c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ei-1196200000-9459aaf2556125118aef	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
607.0	Log mg/kg	[340:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
503	Tents Or Canopies	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
651	Purses Money Bags Wallets	Textiles, leather & furnishings	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	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	78.3942
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	39.0803
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	66.0161
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	272.55
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	202.953
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	152.662
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	112.259
Click to view 3D structure	Pleiotropic ABC efflux transporter of multiple drugs	P33302	Saccharomyces cerevisiae S288c	Predicted (SEA)	2.41333
Click to view 3D structure	Histamine H1 receptor	P31390	Rattus norvegicus	Predicted (SEA)	21.7978
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	344.016
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	263.364
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	99.2578
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	257.525
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	257.058
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	260.016
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	807.608
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	157.8
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	152.429
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	222.96
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	299.252
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	243.201
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	309.996
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	163.172
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	104.707
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	154.998