Basic information
- Name:
2(3H)-Thiazolethione
- Superlist Name:
- 2-Mercaptothiazole
- CAS No.:
5685-05-2
- Molecular Structure:
- Formula:
- C3H3NS2
- Molecular Weight:
- 117.1926
- Synonyms:
- 2-Thiazolethiol(6CI);4-Thiazoline-2-thione (7CI,8CI);1,3-Thiazole-2-thiol;2-Mercapto-1,3-thiazole;2-Mercaptothiazole;NSC 24294;NSC 41217;Thiazoline-2-thione;D4-Thiazoline-2-thione;
- Density:
- 1.47 g/cm3
- Boiling Point:
- 194.7 °C at 760 mmHg
- Flash Point:
- 71.5 °C
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Specification
The 2-Mercaptothiazole is an organic compound with the formula C3H3NS2. The IUPAC name of this chemical is 3H-1,3-thiazole-2-thione. With the CAS registry number 5685-05-2, it is also named as 1,3-Thiazole-2(3H)-thione. The product's category is API intermediates. Besides, it is used as fine chemicals and pharmaceutical intermediates.
Physical properties about 2-Mercaptothiazole are: (1)ACD/LogP: 0.89; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.87; (4)ACD/BCF (pH 5.5): 2.81; (5)ACD/BCF (pH 7.4): 2.64; (6)ACD/KOC (pH 5.5): 72.92; (7)ACD/KOC (pH 7.4): 68.46; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)Polar Surface Area: 60.63 Å2; (11)Index of Refraction: 1.754; (12)Molar Refractivity: 32.57 cm3; (13)Molar Volume: 79.5 cm3; (14)Polarizability: 12.91×10-24cm3; (15)Surface Tension: 76.4 dyne/cm; (16)Density: 1.47 g/cm3; (17)Flash Point: 71.5 °C; (18)Enthalpy of Vaporization: 43.08 kJ/mol; (19)Boiling Point: 194.7 °C at 760 mmHg; (20)Vapour Pressure: 0.437 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1S\C=C/N1
(2)InChI: InChI=1/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
(3)InChIKey: OCVLSHAVSIYKLI-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
(5)Std. InChIKey: OCVLSHAVSIYKLI-UHFFFAOYSA-N
