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2-Mercapto-5-fenil-1,3,4-tiadiazolo

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Name

2-Mercapto-5-fenil-1,3,4-tiadiazolo

EINECS N/A
CAS No. 5585-19-3 Density 1.41 g/cm3
PSA 92.82000 LogP 2.49380
Solubility N/A Melting Point 213-215℃
Formula C8H6N2S2 Boiling Point 298.8 °C at 760 mmHg
Molecular Weight 194.281 Flash Point 134.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5585-19-3 (5-PHENYL-1,3,4-THIADIAZOL-2-YL HYDROSULFIDE) Hazard Symbols N/A
Synonyms

1,3,4-Thiadiazole-2-thiol, 5-phenyl-;

Article Data 23

2-Mercapto-5-fenil-1,3,4-tiadiazolo 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

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