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4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, (6S)- (147086-79-1)

Identification
Name:4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, (6S)-
Synonyms:4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, (S)-;(6S)-5,6-Dihydro-6-methylthieno[2,3-b]thiopyran-4-one;6S-5,6-dihydro-6-methyl-4H-thieno[2,3-b]-thiopyran-4-one;
CAS:147086-79-1
Molecular Formula: C8H8OS2
Molecular Weight: 184.28
InChI: InChI=1/C8H8OS2/c1-5-4-7(9)6-2-3-10-8(6)11-5/h2-3,5H,4H2,1H3/t5-/m0/s1
Molecular Structure: (C8H8OS2) 4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, (S)-;(6S)-5,6-Dihydro-6-methylthieno[2,3-b]th...
Properties
Density:1.300
Refractive index:1.62
Specification:

The (6S)-5,6-Dihydro-6-methyl-4H-thieno[2,3-b]thiopyran-4-one, with the CAS registry number 147086-79-1, has the systematic name of (6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-one. The molecular formula of the chemical is C8H8OS2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.5; (6)ACD/BCF (pH 7.4): 49.5; (7)ACD/KOC (pH 5.5): 568.37; (8)ACD/KOC (pH 7.4): 568.37; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 70.61 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 49.81 cm3; (15)Molar Volume: 141.7 cm3; (16)Polarizability: 19.74×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 54.81 kJ/mol; (21)Boiling Point: 307.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000722 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1c2ccsc2S[C@H](C1)C
(2)InChI: InChI=1/C8H8OS2/c1-5-4-7(9)6-2-3-10-8(6)11-5/h2-3,5H,4H2,1H3/t5-/m0/s1
(3)InChIKey: FLJFMDYYNMNASJ-YFKPBYRVBT

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