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CAS No.: | 111874-19-2 |
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Name: | Ethyl 2-(2-mercapto-4-methyl-1,3-thiazol-5-yl)acetate |
Molecular Structure: | |
Formula: | C8H11NO2S2 |
Molecular Weight: | 217.313 |
Synonyms: | Ethyl2-(2-mercapto-4-methyl-1,3-thiazol-5-yl)acetate;2,3-Dihydro-4-methyl-2-thioxo-5-thiazoleacetic acid ethyl ester; |
Density: | 1.275 g/cm3 |
Melting Point: | 111-112 °C(Solv: ethanol (64-17-5)) |
Boiling Point: | 321.9 °C at 760 mmHg |
Flash Point: | 148.5 °C |
PSA: | 106.23000 |
LogP: | 1.84580 |
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The IUPAC name of Ethyl 2-(2-mercapto-4-methyl-1,3-thiazol-5-yl)acetate is ethyl (4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetate. With the CAS registry number 111874-19-2, it is also named as 2,3-Dihydro-4-methyl-2-thioxo-5-thiazoleacetic acid ethyl ester. In addition, its molecular formula is C8H11NO2S2 and molecular weight is 217.31.
The other characteristics of Ethyl 2-(2-mercapto-4-methyl-1,3-thiazol-5-yl)acetate can be summarized as: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.19; (8)ACD/KOC (pH 7.4): 4.17; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 106.23 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 56.31 cm3; (15)Molar Volume: 170.3 cm3; (16)Polarizability: 22.32×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 148.5 °C; (20)Enthalpy of Vaporization: 56.37 kJ/mol; (21)Boiling Point: 321.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000289 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1nc(S)sc1CC(=O)OCC
(2)InChI: InChI=1/C8H11NO2S2/c1-3-11-7(10)4-6-5(2)9-8(12)13-6/h3-4H2,1-2H3,(H,9,12)
(3)InChIKey: KXYFIGWXAKGWMU-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H11NO2S2/c1-3-11-7(10)4-6-5(2)9-8(12)13-6/h3-4H2,1-2H3,(H,9,12)
(5)Std. InChIKey: KXYFIGWXAKGWMU-UHFFFAOYSA-N