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| CAS No.: | 147128-77-6 |
|---|---|
| Name: | (4S,6S)-4H-Thieno[2,3-b]-thiopyran-4-ol-5,6-dihydro-6-methyl-7,7-dioxide |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C8H10O3S2 |
| Molecular Weight: | 218.298 |
| Synonyms: | 4H-Thieno[2,3-b]thiopyran-4-ol,5,6-dihydro-6-methyl-, 7,7-dioxide, (4R-cis)-; |
| EINECS: | 604-572-8 |
| Density: | 1.462 g/cm3 |
| Melting Point: | 154-155 °C |
| Boiling Point: | 433.338 °C at 760 mmHg |
| Flash Point: | 215.876 °C |
| PSA: | 90.99000 |
| LogP: | 2.42820 |
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Specification
The (4R,6S)-5,6-Dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran-7,7-dioxide, with the CAS registry number 147128-77-6, is also called (4R,6S)-5,6-Dihydro-4-hydroxy-6-methylthieno[2,3-b]thiopyran-7,7-dioxide. The molecular formula of the chemical is C8H10O3S2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30; (8)ACD/KOC (pH 7.4): 30; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 90.99 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 51.673 cm3; (15)Molar Volume: 149.293 cm3; (16)Polarizability: 20.485×10-24cm3; (17)Surface Tension: 49.153 dyne/cm; (18)Density: 1.462 g/cm3; (19)Flash Point: 215.876 °C; (20)Enthalpy of Vaporization: 72.654 kJ/mol; (21)Boiling Point: 433.338 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S2(=O)c1sccc1[C@H](O)C[C@@H]2C
(2)InChI: O=S2(=O)c1sccc1[C@H](O)C[C@@H]2C
(3)InChIKey: NFUQUGUUAUVBMO-CAHLUQPWBR