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1,3-Dithiolane,2-methyl-

  • Name 1,3-Dithiolane,2-methyl-
  • EINECS227-038-2
  • CAS No. 5616-51-3
  • Density1.116 g/cm3
  • PSA50.60000
  • LogP1.81240
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC4H8S2
  • Boiling Point174.9 °C at 760 mmHg
  • Molecular Weight120.24
  • Flash Point62.4 °C
  • Transport InformationN/A
  • Appearanceclear colorless liquid
  • Safety23-36/37/39-45
  • Risk Codes20/21/22
  • Molecular Structure
    Molecular Structure of 5616-51-3 (2-METHYL-1,3-DITHIOLANE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data15

1,3-Dithiolane,2-methyl- 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.

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