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| CAS No.: | 638-17-5 |
|---|---|
| Name: | DIHYDRO-2,4,6-TRIMETHYL-1,3,5(4H)DITHIAZINE |
| Molecular Structure: | |
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| Formula: | C6H13NS2 |
| Molecular Weight: | 163.3 |
| Synonyms: | 2,4,6-Trimethyldihydro-1,3,5-dithiazine;2,4,6-Trimethylperhydro-1,3-dithiazine;Thialdine; |
| EINECS: | 211-323-3 |
| Density: | 1.011 g/cm3 |
| Melting Point: | 46oC |
| Boiling Point: | 260.7 °C at 760 mmHg |
| Flash Point: | 111.5 °C |
| PSA: | 62.63000 |
| LogP: | 2.42280 |
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- Total:36 Page 1 of 1 1
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Specification
The Thialdine, with the CAS registry number 638-17-5, is also known as Thialdine hydrochloride. Its EINECS registry number is 211-323-3. This chemical's molecular formula is C6H13NS2 and molecular weight is 163.3. Its IUPAC name is called 2,4,6-trimethyl-1,3,5-dithiazinane. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of Thialdine: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 1.86; (6)ACD/BCF (pH 7.4): 13.79; (7)ACD/KOC (pH 5.5): 29.97; (8)ACD/KOC (pH 7.4): 222.22; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)Index of Refraction: 1.501; (12)Molar Refractivity: 47.63 cm3; (13)Molar Volume: 161.4 cm3; (14)Surface Tension: 31.3 dyne/cm; (15)Density: 1.011 g/cm3; (16)Flash Point: 111.5 °C; (17)Enthalpy of Vaporization: 49.84 kJ/mol; (18)Boiling Point: 260.7 °C at 760 mmHg; (19)Vapour Pressure: 0.0121 mmHg at 25°C.
Preparation: this chemical can be prepared by acetaldehyde. This reaction will need reagent NH3, H2S and solvent ethanol. The reaction temperature is 0 °C. The yield is about 32%.
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Uses of Thialdine: it can be used to produce 3,6-Dimethyl-1,2,4,5-tetrathiacyclohexan at temperature of -78 °C. This reaction will need reagent NBS and solvent CH2Cl2 with reaction time of 5 hours. The yield is about 30%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1NC(SC(S1)C)C
(2)InChI: InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3
(3)InChIKey: FBMVFHKKLDGLJA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 265mg/kg (265mg/kg) | Radiation Research. Vol. 7, Pg. 22, 1957. |