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33898-72-5

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Basic Information
CAS No.: 33898-72-5
Name: 1-BENZYL-1H-TETRAZOLE-5-THIOL
Article Data: 6
Molecular Structure:
Molecular Structure of 33898-72-5 (1-BENZYL-1H-TETRAZOLE-5-THIOL)
Formula: C8H8N4S
Molecular Weight: 192.244
Synonyms: 2-Tetrazoline-5-thione,1-benzyl- (6CI,7CI,8CI);1-Benzyltetrazoline-5-thione;
Density: 1.39 g/cm3
Boiling Point: 276.8 °C at 760 mmHg
Flash Point: 121.2 °C
PSA: 82.40000
LogP: 1.01010
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Specification

This chemical is called 5H-Tetrazole-5-thione,1,2-dihydro-1-(phenylmethyl)-, and its systematic name is 1-benzyl-1,2-dihydro-5H-tetrazole-5-thione. With the molecular formula of C8H8N4S, its molecular weight is 192.24. The CAS registry number of this chemical is 33898-72-5.

Other characteristics of the 5H-Tetrazole-5-thione,1,2-dihydro-1-(phenylmethyl)- can be summarised as followings: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.63; (4)ACD/LogD (pH 7.4): -1.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.29 Å2; (13)Index of Refraction: 1.724; (14)Molar Refractivity: 54.75 cm3; (15)Molar Volume: 137.9 cm3; (16)Polarizability: 21.7×10-24cm3; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 121.2 °C; (20)Enthalpy of Vaporization: 51.53 kJ/mol; (21)Boiling Point: 276.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00471 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: S=C1/N=N\NN1Cc2ccccc2
2.InChI: InChI=1/C8H8N4S/c13-8-9-10-11-12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11,13)
3.InChIKey: KPUKRKAPMFWIBV-UHFFFAOYAP