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5585-19-3

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Basic Information
CAS No.: 5585-19-3
Name: 5-PHENYL-1,3,4-THIADIAZOL-2-YL HYDROSULFIDE
Article Data: 23
Molecular Structure:
Molecular Structure of 5585-19-3 (5-PHENYL-1,3,4-THIADIAZOL-2-YL HYDROSULFIDE)
Formula: C8H6N2S2
Molecular Weight: 194.281
Synonyms: 1,3,4-Thiadiazole-2-thiol, 5-phenyl-;
Density: 1.41 g/cm3
Melting Point: 213-215℃
Boiling Point: 298.8 °C at 760 mmHg
Flash Point: 134.5 °C
PSA: 92.82000
LogP: 2.49380
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Specification

The 2-Mercapto-5-fenil-1,3,4-tiadiazolo, with the CAS registry number of 5585-19-3, is also known as 1,3,4-Thiadiazole-2-thiol, 5-phenyl-. Its molecular formula is C8H6N2S2 and molecular weight is 194.276640. What's more, its IUPAC name is 5-Phenyl-3H-1,3,4-thiadiazole-2-thione. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about the 2-Mercapto-5-fenil-1,3,4-tiadiazolo are: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 5.99; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 115.39; (8)ACD/KOC (pH 7.4): 6.94; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 72.99 Å2; (13)Index of Refraction: 1.746; (14)Molar Refractivity: 55.55 cm3; (15)Molar Volume: 136.8 cm3; (16)Surface Tension: 54.2 dyne/cm; (17)Density: 1.41 g/cm3; (18)Flash Point: 134.5 °C; (19)Enthalpy of Vaporization: 53.87 kJ/mol; (20)Boiling Point: 298.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00124 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1S\C(=N/N1)c2ccccc2
(2) InChI: InChI=1/C8H6N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
(3) InChIKey: ZTLMHGOWADYAHM-UHFFFAOYAV 

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 276mg/kg (276mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Farmaco, Edizione Scientifica. Vol. 13, Pg. 187, 1958