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| CAS No.: | 110-01-0 |
|---|---|
| Name: | Tetrahydrothiophene |
| Article Data: | 153 |
| Molecular Structure: | |
|
|
|
| Formula: | C4H8S |
| Molecular Weight: | 88.1735 |
| Synonyms: | NSC 5272;THT;Tetrahydrothiophen;Tetrahydrothiophene;Tetramethylene sulfide;Thiacyclopentane;Thilane;Thiolane;Thiophane; |
| EINECS: | 203-728-9 |
| Density: | 0.999 g/cm3 |
| Melting Point: | -96 °C |
| Boiling Point: | 121.5 °C at 760 mmHg |
| Flash Point: | 12.8 °C |
| Solubility: | immiscible in water |
| Appearance: | volatile, clear, colorless liquid with a strong unpleasant odor |
| Hazard Symbols: |
 F;  Xn
|
| Risk Codes: | 11-20/21/22-36/38-52/53 |
| Safety: | 16-23-36/37-61 |
| Transport Information: | UN 2412 |
| PSA: | 25.30000 |
| LogP: | 1.51340 |
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| Conditions | Yield |
|---|---|
| With N,N-dimethylthioformamide; sulfuric acid In acetone at 30℃; for 3h; | 100% |
| With benzo[1,3,2]dioxaborole In benzene-d6 at 20℃; for 0.25h; | 100% |
| With carbon monoxide; 1 wt% Au/TiO2; water In acetone at 60℃; under 7600.51 Torr; for 5h; Autoclave; | 99% |
| Conditions | Yield |
|---|---|
| With sodium sulfide; N-benzyl-N,N,N-triethylammonium chloride In 1-methyl-pyrrolidin-2-one at 50 - 100℃; Solvent; Temperature; Reagent/catalyst; Concentration; | 98.8% |
| With sodium sulfide; N,N-dimethyl-formamide | |
| With sodium sulfide; ethylene glycol | |
| With sodium sulfide; ethanol |
| Conditions | Yield |
|---|---|
| With sodium sulfide In dimethyl sulfoxide at 150℃; for 0.333333h; | 95% |
| With sodiumsulfide nonahydrate Reflux; | 78% |
| With aluminum oxide; sulfide ion In toluene at 95℃; for 20h; | 44.7% |
| With ethanol; alkali sulfide | |
| With sodium sulfide; ethanol |
| Conditions | Yield |
|---|---|
| With hydrogen sulfide; carbon monoxide at 370℃; for 6h; Ring cleavage; Dehydration; | 85% |
| With aluminum oxide; hydrogen sulfide at 400℃; | |
| With aluminium oxide-chromium oxide; hydrogen sulfide at 300℃; | |
| With aluminium oxide-chromium oxide; hydrogen sulfide at 265℃; |
- 14970-83-3
4-Mercapto-1-butanol
- 110-01-0
thiophene
| Conditions | Yield |
|---|---|
| With 2,2,2-triphenyl-4,5-(2',2''-biphenyleno)-1,3,2-dioxyphospholane Ambient temperature; | 85% |
| With BNTP In dichloromethane at 40℃; for 24h; | 93 % Chromat. |
| With diethoxyltriphenylphosphorane In toluene at -25℃; for 6h; Yield given; | |
| at 350℃; under 760.051 Torr; for 1h; Inert atmosphere; Flow reactor; |
- 39929-21-0
(tetrahydrothiophene)gold(I) chloride
A
- 110-01-0
thiophene
| Conditions | Yield |
|---|---|
| In dichloromethane byproducts: AgCl; addn. of solid Au compd. to the phosphonium salt in CH2Cl2 at room temp. and stirring for 3 h; filtn., concn. and addn. of diethyl ether; elem. anal.; | A n/a B 85% |
| Conditions | Yield |
|---|---|
| In dichloromethane addn. of HCl to the metal complex; color change from yellow to red; addn. of PPh3; stirring (15 min); removing solvent; extn. with CHCl3; removing solvent in vac. from the ext.; | A n/a B 81% |
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S-1-hexylthiolanium tetrafluoroborate
- 3425-46-5
potassium selenocyanate
A
- 110-01-0
thiophene
B
- 60669-47-8
n-hexyl selenocyanate
| Conditions | Yield |
|---|---|
| In ethanol at 80℃; for 24h; | A n/a B 73% |
- 45377-03-5
S-methylthiolanium cation
A
- 110-01-0
thiophene
B
- 34557-54-5
methane
C
- 676-80-2
methane-d3
D
- 628-29-5
n-butyl methyl sulfide
| Conditions | Yield |
|---|---|
| With diclazuril; water-d2; mercury; zinc; Ni(I)-F430 pentamethyl ester In N,N-dimethyl-formamide at 25℃; Kinetics; reductive cleavage of methyl sulphonium salts, deuterated methane formation; | A 67% B 70% C n/a D 30% |
- 45377-03-5
S-methylthiolanium cation
A
- 110-01-0
thiophene
B
- 34557-54-5
methane
C
- 628-29-5
n-butyl methyl sulfide
| Conditions | Yield |
|---|---|
| With hydrogenchloride; water; mercury; zinc; Ni(I)-F430 pentamethyl ester In N,N-dimethyl-formamide at 25℃; Kinetics; reductive cleavage of methyl sulphonium salts, CH4 formation; | A 67% B 70% C 30% |
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- Total:21 Page 1 of 1 1
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Standards and Recommendations
Specification
The Tetrahydrothiophene, with the CAS registry number 110-01-0 and EINECS registry number 203-728-9, is also known as Thiophane. And the molecular formula of this chemical is C4H8S. It is the saturated analog of thiophene. Besides, it is a volatile, clear, colorless liquid with a strong unpleasant odor,and stability Highly flammable,vapour-air mixtures explosive in some proportions; note low flash point and fairly wide explosion limit range. Heavier than air, so potentially explosive mixtures may travel considerable distances to source of ignition .It is used as a solvent and to make other chemicals.
The physical properties of Tetrahydrothiophene are as following:
(1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 1.34; (5)ACD/BCF (pH 5.5): 6.1; (6)ACD/BCF (pH 7.4): 6.1; (7)ACD/KOC (pH 5.5): 127.03; (8)ACD/KOC (pH 7.4): 127.03; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 26.6 cm3; (15)Molar Volume: 88.1 cm3; (16)Polarizability: 10.54×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 0.999 g/cm3; (19)Flash Point: 12.8 °C; (20)Enthalpy of Vaporization: 34.66 kJ/mol; (21)Boiling Point: 121.5 °C at 760 mmHg; (22)Vapour Pressure: 17.5 mmHg at 25°C.
Preparation and uses of Tetrahydrothiophene:
It can be prepared by 1,4-dibromobutane and sodium sulfide in the solvent alcohol. It is occasionally used as an odorant in natural gas because of its smell. It is also used as a solvent, as an insecticide, and as a moth repellant. It is an intermediate in the preparation of the solvent sulfolane, which is produced by the oxidation of tetrahydrothiophene. In addition, it is also used as an electrolyte for lithium batteries.
Safety information of Tetrahydrothiophene:
You should be cautious while dealing with this chemical. It is a kind of highly flammable chemical which irritates eyes and skin. It is also harmful by inhalation, in contact with skin and if swallowed. Besides, it is harmful to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves; Keep away from food, drink and animal feeding stuffs; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid release to the environment. Refer to special instructions safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: S1CCCC1
(2)InChI: InChI=1/C4H8S/c1-2-4-5-3-1/h1-4H2
(3)InChIKey: RAOIDOHSFRTOEL-UHFFFAOYAY
The toxicity data of Tetrahydrothiophene is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 27gm/m3/2H (27000mg/m3) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1088, 1986. | |
| rat | LD50 | oral | 1750mg/kg (1750mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0555157, |