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| CAS No.: | 2295-35-4 | ||||||
|---|---|---|---|---|---|---|---|
| Name: | PYRROLIDINE-2-THIONE | ||||||
| Article Data: | 3 | ||||||
| Molecular Structure: | |||||||
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| Formula: | C4H7NS | ||||||
| Molecular Weight: | 101.172 | ||||||
| Synonyms: | 2-Thiopyrrolidone;Pyrrolidine-2(1H)-thione;Thiobutyrolactam;Thiopyrrolidone;g-Butyrothiolactam; | ||||||
| Density: | 1.14 g/cm3 | ||||||
| Melting Point: | 110-112 °C | ||||||
| Boiling Point: | 144.7 °C at 760mmHg | ||||||
| Flash Point: | 41.3 °C | ||||||
| Appearance: | Cream or brown powder | ||||||
| Risk Codes: | 36/37/38 | ||||||
| Safety: |
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| PSA: | 44.12000 | ||||||
| LogP: | 1.02600 | ||||||
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- Total:24 Page 1 of 1 1
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Specification
This chemical is called 2-Pyrrolidinethione, and its systematic name is pyrrolidine-2-thione. With the molecular formula of C4H7NS, its molecular weight is 101.17. The CAS registry number of this chemical is 2295-35-4. This chemical is somewhat harmful to water, so do not pour the undiluted chemical to the channels or sewage systems without the government's permission. In addition, this chemical should be sealed in the cool and dry place, away from oxides.
Other characteristics of the 2-Pyrrolidinethione can be summarised as followings:(1)ACD/LogP: -0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.58; (4)ACD/LogD (pH 7.4): -0.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.5; (8)ACD/KOC (pH 7.4): 11.51; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 29.28 cm3; (15)Molar Volume: 88.6 cm3; (16)Polarizability: 11.6×10-24 cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 41.3 °C; (20)Enthalpy of Vaporization: 38.18 kJ/mol; (21)Boiling Point: 144.7 °C at 760 mmHg; (22)Vapour Pressure: 5.03 mmHg at 25°C.
Production method of this chemical: The 2-Pyrrolidinethione could be obtained by the reactant of pyrrolidin-2-one. This reaction needs the reagents of P4S10 and hexamethyldisiloxane, and the solvent of CH2Cl2. The yield is 83 %. In addition, this reaction should be taken for 3 hours at the temperature of 20 °C.
Uses of this chemical: The 2-Pyrrolidinethione could react with chloro-trimethyl-silane, and obtain the 1-trimethylsilanyl-pyrrolidine-2-thione. This reaction needs the reagent of hexamethyldisilazane. The yield is 93%. In addition, this reaction should be taken for 2 hours at the condition of heating.
When you are using this chemical, please be cautious about it as the following:This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: S=C1NCCC1
2.InChI: InChI=1/C4H7NS/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
3.InChIKey: IMWUREPEYPRYOR-UHFFFAOYAA
4.Std. InChI: InChI=1S/C4H7NS/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
5.Std. InChIKey: IMWUREPEYPRYOR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 525mg/kg (525mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Journal of Medicinal Chemistry. Vol. 14, Pg. 846, 1971. |