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| CAS No.: | 5616-51-3 |
|---|---|
| Name: | 2-METHYL-1,3-DITHIOLANE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C4H8S2 |
| Molecular Weight: | 120.24 |
| Synonyms: | 2-Methyl-1,3-dithiacyclopentane;2-Methyl-1,3-dithiolane;NSC 227863; |
| EINECS: | 227-038-2 |
| Density: | 1.116 g/cm3 |
| Boiling Point: | 174.9 °C at 760 mmHg |
| Flash Point: | 62.4 °C |
| Appearance: | clear colorless liquid |
| Risk Codes: | 20/21/22 |
| Safety: | 23-36/37/39-45 |
| PSA: | 50.60000 |
| LogP: | 1.81240 |
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- Total:20 Page 1 of 1 1
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Specification
The 1, 3-Dithiolane, 2-methyl-, with the CAS registry number 5616-51-3, is also known as 2-Methyl-1, 3-dithiacyclopentane. Its EINECS registry number is 227-038-2. This chemical's molecular formula is C4H8S2 and molecular weight is 120.24. What's more, its IUPAC name is 2-Methyl-1, 3-dithiolane. This chemical's classification code is Drug / Therapeutic Agent. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with light. Besides, this chemical must be kept in cold storage.
Physical properties about 1, 3-Dithiolane, 2-methyl- are: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.83; (6)ACD/BCF (pH 7.4): 4.83; (7)ACD/KOC (pH 5.5): 107.42; (8)ACD/KOC (pH 7.4): 107.42; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.6 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 34.86 cm3; (15)Molar Volume: 107.6 cm3; (16)Polarizability: 13.82×10-24 cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.116 g/cm3; (19)Flash Point: 62.4 °C; (20)Enthalpy of Vaporization: 39.44 kJ/mol; (21)Boiling Point: 174.9 °C at 760 mmHg; (22)Vapour Pressure: 1.58 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. In addition, the vapour of this chemical can not be breathed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1) SMILES: S1CCSC1C
(2) InChI: InChI=1/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3
(3) InChIKey: CARJCVDELAMAEJ-UHFFFAOYAD
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 900mg/kg (900mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 17, Pg. 235, 1982. |