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Screening compounds

Thiospasmin

Also known as Sulfonium, (2-((cyclohexylphenylacetyl)oxy)ethyl)dimethyl-, iodide, Hexasonium iodide, Thiospasmine

CAS 3569-59-3Formula C18H27IO2SMolar mass 434.38 g/mol
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Thiospasmin chemical structure, C18H27IO2S, CAS 3569-59-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3569-59-3
Formula
C18H27IO2S
Molar mass
434.38 g/mol
HS code
293090
Category
Screening compounds

What is Thiospasmin?

Plain description, key identifiers and synonyms

Thiospasmin is a chemical substance with the molecular formula C18H27IO2S and a molar mass of 434.38 g/mol. Its CAS registry number is 3569-59-3. The IUPAC name is 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium iodide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium iodide
CAS number
3569-59-3 CAS number cross-checked
Molecular formula
C18H27IO2S
UNII
1X8AK2Z46B
InChIKey
LZXCSAFKUYXBTJ-UHFFFAOYSA-M
InChI
InChI=1S/C18H27O2S.HI/c1-21(2)14-13-20-18(19)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3;1H/q+1;/p-1
SMILES (canonical and isomeric)
C[S+](C)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2.[I-]

Synonyms

  • Sulfonium, (2-((cyclohexylphenylacetyl)oxy)ethyl)dimethyl-, iodide
  • Hexasonium iodide
  • Thiospasmine
  • Hexadiphensulfone iodide
  • Iodure d'hexasonium
  • Ioduro de hexasonio
  • Hexasonii iodidum
  • Hexadiphensulfonium iodatum
  • 2-(Phenylcyclohexylacetoxy)-ethyl dimethylsulfonium iodide
  • 2-(Fenyl-cyrlohexylacetoxy)ethyl-dimethylsulfoniumjodid
  • (2-Hydroxyethyl)dimethylsulfonium iodide, alpha-phenylcyclohexaneacetate
  • S-(2-(2-Cyclohexyl-2-phenylacetoxy)ethyl)-S,S-dimethyl-sulfonium iodid
  • Cyclohexaneacetic acid, alpha-phenyl-, ester with (2-hydroxyethyl)dimethylsulfonium iodide
  • 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium iodide
  • (2-Hydroxyethyl)dimethyl sulfonium iodide alpha-phenyl cyclohexaneacetate
  • Sulfonium, (2-hydroxyethyl)dimethyl-, iodide, alpha-phenylcyclohexaneacetate
  • 2-(Phenylcyclohexylacetoxy)ethyldimethylsulfonium iodide
  • (2-{[Cyclohexyl(phenyl)acetyl]oxy}ethyl)(dimethyl)sulfanium iodide
  • (2-{[Cyclohexyl(phenyl)acetyl]oxy}ethyl)di(methyl)sulfanium iodide
  • Sulfonium, (2-((2-cyclohexyl-2-phenylacetyl)oxy)ethyl)dimethyl-, iodide (1:1)

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
434.38 g/molcalc.
Exact mass
434.0776 Dacalc.
LogP (octanol/water)
0.78calc.
Topological polar surface area
26.3 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
6calc.
Heavy atoms
22calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.61calc.
Formal charge
0calc.
Stereocentres
1calc.
Components
2calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc(CC2CCCCC2)cc1

c1ccc(CC2CCCCC2)cc1

2 rings, 13 atoms, the Benzene, (cyclohexylmethyl)- ring system.

991 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Thiospasmin suppliers

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Thiospasmin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Thiospasmin is traded under.

HS 2930.90Indicative HS code

Organo-sulphur compounds, other

World exports in 2024
$5.83B
+0.1% vs 2023, imports $5.93B
2019 to 2024
Top exporters
  1. China40.7%
  2. United States10.9%
  3. Japan9.3%
Top importers
  1. United States13.3%
  2. Brazil12.6%
  3. China6.6%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Thiospasmin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Thiospasmin, based on the data on this page

What is Thiospasmin?

Thiospasmin is a chemical substance with the molecular formula C18H27IO2S and a molar mass of 434.38 g/mol. Its CAS registry number is 3569-59-3. The IUPAC name is 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium iodide.

What is the CAS number of Thiospasmin?

The CAS registry number of Thiospasmin is 3569-59-3.

What is the molecular formula and weight of Thiospasmin?

The molecular formula of Thiospasmin is C18H27IO2S and its molar mass is 434.38 g/mol.

What is Thiospasmin used for?

Known uses and roles of Thiospasmin include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Thiospasmin hazardous?

No GHS hazard classification for Thiospasmin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Thiospasmin?

Thiospasmin is usually classified under HS code 293090 (Organo-sulphur compounds, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thiospasmin?

Post a free request on CompoundList and suppliers of Thiospasmin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Thiospasmin?

Suppliers quote Thiospasmin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Thiospasmin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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