Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4-Methylthiazole-2(3H)-thione |
EINECS | 227-152-2 |
CAS No. | 5685-06-3 | Density | 1.36 g/cm3 |
PSA | 76.12000 | LogP | 2.11410 |
Solubility | N/A | Melting Point |
89.3°C |
Formula | C4H5NS2 | Boiling Point | 203.4 °C at 760 mmHg |
Molecular Weight | 131.222 | Flash Point | 76.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2 (3H)-Thiazolethione, 4-methyl-;4-Methyl-2(3H)-thiazolethione;4-Thiazoline-2-thione, 4-methyl-;2-Mercapto-4-methylthiazole;4-Methyl-2-mercaptothiazole;4-Methylthiazoline-2-thione;4-methyl-3H-1,3-thiazole-2-thione;4-Methyl-2-thiazolethiol;4-Methyl-4-thiazoline-2-thione; |
Article Data | 27 |
The CAS register number of 4-Methylthiazole-2(3H)-thione is 5685-06-3. It also can be called as 2 (3H)-Thiazolethione, 4-methyl- and the IUPAC name about this chemical is 4-methyl-3H-1,3-thiazole-2-thione. The molecular formula about this chemical is C4H5NS2 and the molecular weight is 131.22.
Physical properties about 4-Methylthiazole-2(3H)-thione are: (1)ACD/LogP: 1.48; (2)ACD/LogD (pH 5.5): 1.48; (3)ACD/LogD (pH 7.4): 1.46; (4)ACD/BCF (pH 5.5): 7.9; (5)ACD/BCF (pH 7.4): 7.47; (6)ACD/KOC (pH 5.5): 152.75; (7)ACD/KOC (pH 7.4): 144.56; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)Polar Surface Area: 60.63Å2; (11)Index of Refraction: 1.694; (12)Molar Refractivity: 36.97 cm3; (13)Molar Volume: 96.2 cm3; (14)Polarizability: 14.65x10-24cm3; (15)Surface Tension: 63.5 dyne/cm; (16)Enthalpy of Vaporization: 43.96 kJ/mol; (17)Boiling Point: 203.4 °C at 760 mmHg; (18)Vapour Pressure: 0.278 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-methyl-thiazole. This reaction will need reagent n-butyllithium, S8 and solvent hexane, tetrahydrofuran. The reaction temperature is -80 - -70 ℃. The yield is about 33%.
Uses of 4-Methylthiazole-2(3H)-thione: it can be used to produce 2-(3-methoxy-6-nitro-benzofuran-5-ylsulfanyl)-4-methyl-thiazole with 5-bromo-3-methoxy-6-nitro-benzofuran at heating. This reaction is a kind of Substitution. It will need reagent t-BuOK and solvent 2-methyl-propan-2-ol with reaction time of 72 hour(s). The yield is about 50%.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1S\C=C(/N1)C
(2)InChI: InChI=1/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
(3)InChIKey: NLHAIPFBNQZTMY-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
(5)Std. InChIKey: NLHAIPFBNQZTMY-UHFFFAOYSA-N