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37147-15-2

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Basic Information
CAS No.: 37147-15-2
Name: 2-ETHYLTHIO-1,3,4-THIADIAZOLE-5-THIOL
Article Data: 5
Molecular Structure:
Molecular Structure of 37147-15-2 (2-ETHYLTHIO-1,3,4-THIADIAZOLE-5-THIOL)
Formula: C4H6N2S3
Molecular Weight: 178.303
Synonyms: 1,3,4-Thiadiazole-2-thiol,5-(ethylthio)- (6CI);5-(Ethylthio)-1,3,4-thiadiazole-2(3H)-thione;5-(Ethylthio)-1,3,4-thiadiazole-2-thiol;5-Mercapto-2-(ethylthio)-1,3,4-thiadiazole;5-(ethylsulfanyl)-1,3,4-thiadiazole-2(3H)-thione;1,3,4-Thiadiazole-2-thiol, 5-(ethylthio)-;5-(ethylthio)-1,3,4-thiadiazole-2-thiol;
Density: 1.55 g/cm3
Melting Point: 120-122 °C
Boiling Point: 258 °C at 760 mmHg
Flash Point: 109.8 °C
Hazard Symbols: IrritantXi
PSA: 118.12000
LogP: 1.93880
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Specification

The 1,3,4-Thiadiazole-2(3H)-thione,5-(ethylthio)-, with the CAS registry number 37147-15-2, has the systematic name of 5-(ethylsulfanyl)-1,3,4-thiadiazole-2(3H)-thione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C4H6N2S3.

The characteristics of 1,3,4-Thiadiazole-2(3H)-thione,5-(ethylthio)- are as followings: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.95; (4)ACD/LogD (pH 7.4): -0.4; (5)ACD/BCF (pH 5.5): 2.56; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 54.16; (8)ACD/KOC (pH 7.4): 2.4; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 98.29 Å2; (13)Index of Refraction: 1.764; (14)Molar Refractivity: 47.29 cm3; (15)Molar Volume: 114.4 cm3; (16)Polarizability: 18.74×10-24cm3; (17)Surface Tension: 56.5 dyne/cm; (18)Density: 1.55 g/cm3; (19)Flash Point: 109.8 °C; (20)Enthalpy of Vaporization: 49.56 kJ/mol; (21)Boiling Point: 258 °C at 760 mmHg; (22)Vapour Pressure: 0.0141 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C1SC(\SCC)=N/N1
(2)InChI: InChI=1/C4H6N2S3/c1-2-8-4-6-5-3(7)9-4/h2H2,1H3,(H,5,7)
(3)InChIKey: JLJYQXMUUKOBBO-UHFFFAOYAJ