2-Mercapto-1,3,4-thiadiazol

The 1,3,4-Thiadiazole-2(3H)-thione , with cas registry number of 18686-82-3, has other registry number of 50268-94-5. It is also called 5-Mercapto-1,3,4-thiadiazole ; 3H-[1,3,4]thiadiazole-2-thione . Its IUPAC name is 3H-1,3,4-thiadiazole-2-thione . Its systematic name is called 1,3,4-thiadiazole-2(3H)-thione .

Physical properties of 1,3,4-Thiadiazole-2(3H)-thione are: (1) ACD/LogP: -0.15 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): -0.2 ; (4) ACD/LogD (pH 7.4): -1.11 ; (5) ACD/BCF (pH 5.5): 1 ; (6) ACD/BCF (pH 7.4): 1 ; (7) ACD/KOC (pH 5.5): 17.78 ; (8) ACD/KOC (pH 7.4): 2.18 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 1 ; (11) #Freely Rotating Bonds: 0 ; (12) Index of Refraction: 1.849 ; (13) Molar Refractivity: 30.45 cm³ ; (14) Molar Volume: 68.1 cm³ ; (15) Surface Tension: 66.2 dyne/cm ; (16) Enthalpy of Vaporization: 41.23 kJ/mol ; (17) Vapour Pressure: 1.11 mmHg at 25°C.

Uses of 1,3,4-Thiadiazole-2(3H)-thione :(1) It is used as an intermediate for Ceftezole . (2) This prodcut is also used in organic synthesis to prepare other chemicals. For example, 1,3,4-Thiadiazole-2(3H)-thione reacts with chloroacetic acid to give ([1,3,4]thiadiazol-2-ylsulfanyl)-acetic acid using the reagent of sodium hydroxide and the solvent of water for 1 hour. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
The 1,3,4-Thiadiazole-2(3H)-thione is irritating to eyes, respiratory system and skin. Remember wear suitable protective clothing, gloves and eye/face protection when use it. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES:S=C1S\C=N/N1;
(2) InChI:InChI=1/C2H2N2S2/c5-2-4-3-1-6-2/h1H,(H,4,5);
(3) InChIKey:JLAMDELLBBZOOX-UHFFFAOYAA