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5274-08-8

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Basic Information
CAS No.: 5274-08-8
Name: 3,4-(Methylenedioxy)thiophenol
Article Data: 6
Molecular Structure:
Molecular Structure of 5274-08-8 (3,4-(Methylenedioxy)thiophenol)
Formula: C7H6O2S
Molecular Weight: 154.19
Synonyms: 3,4-(METHYLENEDIOXY)THIOPHENOL;1,3-Benzodioxole-5-thiol
Density: 1.361 g/cm3
Boiling Point: 252.8 °C at 760 mmHg
Flash Point: 106.7 °C
PSA: 57.26000
LogP: 1.70400
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Specification

The 3,4-(Methylenedioxy)thiophenol, with the CAS registry number 5274-08-8, has the molecular formula C7H6O2S. What's more, its molecular weight is 154.19. Its systematic name is called 1,3-Benzodioxole-5-thiol.

Physical properties about this chemical are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 41.34; (6)ACD/BCF (pH 7.4): 5.29; (7)ACD/KOC (pH 5.5): 486.79; (8)ACD/KOC (pH 7.4): 62.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 40.58 cm3; (14)Molar Volume: 113.2 cm3; (15)Surface Tension: 57 dyne/cm; (16)Density: 1.361 g/cm3; (17)Flash Point: 106.7 °C; (18)Enthalpy of Vaporization: 47.03 kJ/mol; (19)Boiling Point: 252.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0302 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c2ccc(S)cc2OC1
(2)InChI: InChI=1/C7H6O2S/c10-5-1-2-6-7(3-5)9-4-8-6/h1-3,10H,4H2
(3)InChIKey: RYUKSOMAQSVSMH-UHFFFAOYAA