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5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol

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Name

5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol

EINECS N/A
CAS No. 3690-46-8 Density 1.52 g/cm3
PSA 90.61000 LogP 1.42030
Solubility N/A Melting Point 231 °C (dec.)
Formula C7H5N3OS Boiling Point 274.9 °C at 760 mmHg
Molecular Weight 179.202 Flash Point 120.1 °C
Transport Information N/A Appearance N/A
Safety 26-39 Risk Codes 22-37/38-41
Molecular Structure Molecular Structure of 3690-46-8 (5-(3-PYRIDINYL)-1,3,4-OXADIAZOLE-2-THIOL) Hazard Symbols HarmfulXn
Synonyms

D2-1,3,4-Oxadiazoline-5-thione, 2-(3-pyridyl)- (6CI,7CI);5-(3-Pyridinyl)-1,3,4-oxadiazole-2(3H)-thione;WS 103;5-(Pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione;5-Pyridin-3-yl-[1,3,4]oxadiazole-2-thiol;

Article Data 37

5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol Specification

The 1,3,4-Oxadiazole-2(3H)-thione,5-(3-pyridinyl)-, with the CAS registry number 3690-46-8, has the systematic name of 5-(pyridin-3-yl)-1,3,4-oxadiazole-2-thiol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H5N3OS.

The characteristics of 1,3,4-Oxadiazole-2(3H)-thione,5-(3-pyridinyl)- are as followings: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.57; (4)ACD/LogD (pH 7.4): -1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.48; (8)ACD/KOC (pH 7.4): 3.93; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.81 Å2; (13)Index of Refraction: 1.744; (14)Molar Refractivity: 47.58 cm3; (15)Molar Volume: 117.4 cm3; (16)Polarizability: 18.86×10-24cm3; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 120.1 °C; (20)Enthalpy of Vaporization: 51.34 kJ/mol; (21)Boiling Point: 274.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00524 mmHg at 25°C.  

You should be cautious while dealing with this chemical. It irritates to respiratory system and skin, and it is also harmful if swallowed. What's more, it has risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C1O\C(=N/N1)c2cnccc2
(2)InChI: InChI=1/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)
(3)InChIKey: QBLWWQDTKCIRSW-UHFFFAOYAM

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