CAS No.5685-06-3,4-Methylthiazole-2(3H)-thione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5685-06-3
Name:	4-Methylthiazole-2(3H)-thione
Article Data:	27

Formula:	C₄H₅NS₂
Molecular Weight:	131.222
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;
EINECS:	227-152-2
Density:	1.36 g/cm³
Melting Point:	89.3°C
Boiling Point:	203.4 °C at 760 mmHg
Flash Point:	76.8 °C
PSA:	76.12000
LogP:	2.11410

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Specification

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 C₄H₅NS₂and 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