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| CAS No.: | 1774-47-6 |
|---|---|
| Name: | Trimethylsulfoxonium iodide |
| Molecular Structure: | |
|
|
|
| Formula: | C3H9IOS |
| Molecular Weight: | 220.074 |
| Synonyms: | Sulfoxonium,trimethyl-, iodide (8CI,9CI);Trimethylsulfonium iodide, oxide (6CI);Trimethylsulfoxonium iodide (7CI);NSC 71213;S,S,S-Trimethylsulfoxoniumiodide;Trimethyloxosulphonium iodide;TMSOI; |
| EINECS: | 217-204-2 |
| Density: | 1.7074 (estimate) |
| Melting Point: | 208-212 °C (dec.)(lit.) |
| Solubility: | 15 g/L (20 °C) in water |
| Appearance: | white to light yellow crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 37/39-26-36 |
| PSA: | 36.28000 |
| LogP: | -2.62070 |
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| Conditions | Yield |
|---|---|
| at 70℃; for 48h; | 65% |
| for 72h; Reflux; | 60% |
| for 72h; Reflux; | 60% |
| Conditions | Yield |
|---|---|
| Stage #1: dimethyl sulfoxide With water; sodium hydroxide at 20℃; for 0.5h; Ultrasonication; Stage #2: With methyl iodide at 20℃; for 144h; Ultrasonication; | A 28% B 13% |
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acetic anhydride
- 61272-23-9, 130767-77-0, 130767-78-1
3-O-(β-D-galactopyranosyl)-D-arabinose
- 74-88-4
methyl iodide
A
- 1669-98-3
Ethyl methyl sulfoxide
B
- 100758-68-7
1,3,4-tri-O-acetyl-2,5-di-O-methyl-D-arabinitol
C
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1,5-di-O-acetyl-2,3,4,6-tetra-O-methyl-D-galactitol
D
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1,3,5-tri-O-acetyl-2,4-di-O-methyl-D-arabinitol
E
- 1774-47-6
trimethylsulfoxonium iodide
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; perchloric acid; trimethylsulfoxonium iodide; trifluoroacetic acid In dimethyl sulfoxide Product distribution; Improved methylation analysis; other saccharides; |
- 1774-47-6
trimethylsulfoxonium iodide
| Conditions | Yield |
|---|---|
| With potassium hydroxide In isopropyl alcohol for 1h; Reflux; | 100% |
| With sodium hydroxide In isopropyl alcohol for 1h; Heating; | 85% |
| With potassium tert-butylate In 1,2-dimethoxyethane for 18h; Heating; | 85% |
| With sodium hydride Corey-Chaykovsky epoxidation; | 65% |
| Epoxidation; |
- 3612-20-2
1-phenylmethyl-4-piperidone
- 1774-47-6
trimethylsulfoxonium iodide
- 19867-34-6
N-benzyl-1-oxa-6-azaspiro[2,5]-octane
| Conditions | Yield |
|---|---|
| Stage #1: trimethylsulfoxonium iodide With sodium hydride In dimethyl sulfoxide; mineral oil at 10 - 20℃; for 1h; Stage #2: 1-phenylmethyl-4-piperidone In dimethyl sulfoxide; mineral oil at 20℃; for 1.5h; | 100% |
| With tetrabutylammomium bromide; sodium hydroxide In toluene at 80℃; for 8h; | 93% |
| Stage #1: trimethylsulfoxonium iodide With tetrabutylammomium bromide; sodium hydride In dimethyl sulfoxide at 0℃; for 1h; Stage #2: 1-phenylmethyl-4-piperidone In dimethyl sulfoxide at 20℃; for 1.5h; Reagent/catalyst; Time; | 93% |
- 2550-26-7
4-Phenyl-2-butanone
- 1774-47-6
trimethylsulfoxonium iodide
- 7065-28-3, 130284-36-5
2-methyl-2-phenethyloxirane
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In dimethyl sulfoxide at 20℃; Inert atmosphere; | 100% |
| With potassium tert-butylate In dimethyl sulfoxide for 16h; Ambient temperature; | 98% |
| Stage #1: trimethylsulfoxonium iodide With potassium tert-butylate In dimethyl sulfoxide at 0℃; for 0.166667h; Johnson-Corey-Chaykovsky Reaction; Inert atmosphere; Stage #2: 4-Phenyl-2-butanone In dimethyl sulfoxide at 0 - 20℃; for 17h; Johnson-Corey-Chaykovsky Reaction; Inert atmosphere; | 92% |
| Stage #1: trimethylsulfoxonium iodide With potassium tert-butylate In dimethyl sulfoxide at 22℃; for 0.5h; Stage #2: 4-Phenyl-2-butanone | 71% |
- 1774-47-6
trimethylsulfoxonium iodide
- 294182-06-2
2-(5-bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone
- 294182-28-8
5-bromo-2-((-2-(2,4-difluorophenyl)oxiran-2-yl)difluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| Stage #1: trimethylsulfoxonium iodide With potassium tert-butylate In tetrahydrofuran; dimethyl sulfoxide at 20℃; for 1h; Stage #2: 2-(5-bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone In tetrahydrofuran at 0 - 2℃; for 2h; Temperature; Inert atmosphere; | 100% |
| Stage #1: trimethylsulfoxonium iodide With potassium tert-butylate In tetrahydrofuran; dimethyl sulfoxide at 10 - 20℃; for 1.5h; Stage #2: 2-(5-bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone In tetrahydrofuran at -10℃; for 1h; | 61% |
| Stage #1: trimethylsulfoxonium iodide With sodium hydride In tetrahydrofuran; dimethyl sulfoxide at 20℃; for 1h; Stage #2: 2-(5-bromopyridin-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone In tetrahydrofuran; dimethyl sulfoxide at 0℃; for 1h; | 54.9% |
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Benzyloxymethyl-oxiran
- 1774-47-6
trimethylsulfoxonium iodide
- 489427-99-8
2-((benzyloxy)methyl)oxetane
| Conditions | Yield |
|---|---|
| With iron(III) chloride; potassium tert-butylate In tert-butyl alcohol at 80℃; for 3h; Reagent/catalyst; Inert atmosphere; | 100% |
| Stage #1: trimethylsulfoxonium iodide With potassium tert-butylate In tert-butyl alcohol at 50℃; for 1h; Stage #2: Benzyloxymethyl-oxiran In tert-butyl alcohol at 50℃; for 72h; Further stages.; | 65% |
- 1774-47-6
trimethylsulfoxonium iodide
- 371193-61-2
carbonic acid benzyl ester 4-dimethylamino-2-[2-ethyl-3,4,10-trihydroxy-13-(4-methoxy-4,6-dimethyl-5-oxo-tetrahydro-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-aza-cyclopentadec-11-yloxy]-6-methyl-tetrahydro-pyran-3-yl ester
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carbonic acid benzyl ester 4-dimethylamino-2-[2-ethyl-3,4,10-trihydroxy-13-(8-methoxy-4,8-dimethyl-1,5-dioxa-spiro[2.5]oct-6-yloxy)-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-aza-cyclopentadec-11-yloxy]-6-methyl-tetrahydro-pyran-3-yl ester
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran | 100% |
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Consensus Reports
Specification
With the CAS registry number 1774-47-6, Trimethyl sulphoxonium iodide is also named as Sulfonium, trimethyl-, iodide, oxide. The product's categories are iodonium sulfonium & oxonium compounds; sulfonium compounds; sulfur compounds (for synthesis); synthetic organic chemistry; sulfonium / sulfoxonium compounds; organic building blocks; sulfur compounds. It is white to light yellow crystalline powder which is sensitive to light. When heated to decomposition it emits toxic vapors of SOx and I-.
The other characteristics of this product can be summarized as: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 2; (3)Rotatable Bond Count: 0; (4)Exact Mass: 219.941879; (5)MonoIsotopic Mass: 219.941879; (6)Topological Polar Surface Area: 18.1; (7)Heavy Atom Count: 6; (8)Complexity: 53.
Uses of Trimethyl sulphoxonium iodide: It is mainly used for synthesis of fluconazole. And it also can be used in organic synthesis. For example: 1.It reacts with 1-cyclohex-1-enyl-ethanone to get 1-acetylbicyclo[4.1.0]heptane. This reaction needs reagent NaH and solvent dimethylsulfoxide. The yield is 42%.
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2.It also can react with adamantan-2-one to obtain Adamantan-2-spiro-oxiran. This reaction needs reagent NaOH and solvent propan-2-ol by heating. The reaction time is 1 hours. The yield is 85%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: [I-].O=[S+](C)(C)C;
2. InChI: InChI=1/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1.
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 900mg/kg (900mg/kg) | International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. Vol. 3, Pg. 41, 1961. | |
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04108, |
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