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CAS No.: | 37031-12-2 |
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Name: | 4,5-dihydroxy-1,2-dithiane |
Article Data: | 30 |
Molecular Structure: | |
Formula: | C4H8O2S2 |
Molecular Weight: | 152.238 |
Synonyms: | (-)-trans-1,2-Dithiane-4,5-diol;1,2-Dithiane-4,5-diol,(4S-trans)-;L-4,5-Dihydroxy-o-dithiane; |
Density: | 1.531g/cm3 |
Boiling Point: | 284.893 °C at 760 mmHg |
Flash Point: | 138.951 °C |
PSA: | 91.06000 |
LogP: | 0.10320 |
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The 4,5-Dihydroxy-1,2-dithiane, with the CAS registry number 37031-12-2, is also known as 1,2-Dithiane-4,5-diol,(4S-trans)-. This chemical's molecular formula is C4H8O2S2 and molecular weight is 152.24. What's more, its systematic name is (4S,5S)-1,2-Dithiane-4,5-diol.
Physical properties about 4,5-Dihydroxy-1,2-dithiane: (1)ACD/LogP: 0.522; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 1.47; (6)ACD/BCF (pH 7.4): 1.47; (7)ACD/KOC (pH 5.5): 45.82; (8)ACD/KOC (pH 7.4): 45.82; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.06 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 37.952 cm3; (15)Molar Volume: 99.384 cm3; (16)Polarizability: 15.045×10-24cm3; (17)Surface Tension: 67.33 dyne/cm; (18)Density: 1.532 g/cm3; (19)Flash Point: 138.951 °C; (20)Enthalpy of Vaporization: 60.801 kJ/mol; (21)Boiling Point: 284.893 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1) SMILES: O[C@@H]1CSSC[C@H]1O
(2) InChI: O[C@@H]1CSSC[C@H]1O
(3) InChIKey: YPGMOWHXEQDBBV-QWWZWVQMSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 410mg/kg (410mg/kg) | Journal of Medicinal Chemistry. Vol. 15, Pg. 600, 1972. |