-
Name
4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, 7,7-dioxide, (6S)
- EINECS
- CAS No. 148719-91-9
- Article Data3
- CAS DataBase
- Density 1.453 g/cm3
- Solubility
- Melting Point
- Formula C8H8O3S2
- Boiling Point 441.861 °C at 760 mmHg
- Molecular Weight 216.282
- Flash Point 221.03 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, 7,7-dioxide, (S)-;(6S)-5,6-Dihydro-6-methyl-4-oxothieno[2,3-b]thiopyran-7,7-dioxide;
- PSA 87.83000
- LogP 2.57750
(6S)-5,6-Dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-one 7,7-dioxide Specification
The (6S)-5,6-Dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-one 7,7-dioxide with cas registry number of 148719-91-9, whose systematic name is (6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-one 7,7-dioxide. And it is also named 4H-thieno[2,3-b]thiopyran-4-one, 5,6-dihydro-6-methyl-, 7,7-dioxide, (6S)-.
Physical properties about this chemical are: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 65; (8)ACD/KOC (pH 7.4): 65; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 87.83 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 50.276 cm3; (15)Molar Volume: 148.804 cm3; (16)Polarizability: 19.931×10-24cm3; (17)Surface Tension: 52.353 dyne/cm; (18)Enthalpy of Vaporization: 69.923 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C2c1ccsc1S(=O)(=O)[C@H](C2)C;
(2)InChI:InChI=1/C8H8O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5H,4H2,1H3/t5-/m0/s1;
(3)InChIKey:LQUUXMUPBQBKHA-YFKPBYRVBD;
(4)Std. InChI:InChI=1S/C8H8O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5H,4H2,1H3/t5-/m0/s1;
(5)Std. InChIKey:LQUUXMUPBQBKHA-YFKPBYRVSA-N.
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