1,3-dihydrobenzo[c]thiophene

The 8-Thiabicyclo[4.3.0]nona-1,3,5-triene, with the CAS registry number 2471-92-3, is also known as 1,3-Dihydrobenzo[c]thiophene. This chemical's molecular formula is C₈H₈S and molecular weight is 136.21. What's more, its systematic name is 1,3-Dihydro-2-benzothiophene.

Physical properties of 8-Thiabicyclo[4.3.0]nona-1,3,5-triene are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 123.42; (6)ACD/BCF (pH 7.4): 123.42; (7)ACD/KOC (pH 5.5): 1093.03; (8)ACD/KOC (pH 7.4): 1093.03; (9)Polar Surface Area: 25.3 Å²; (10)Index of Refraction: 1.629; (11)Molar Refractivity: 41.97 cm³; (12)Molar Volume: 118 cm³; (13)Polarizability: 16.64×10^-24 cm³; (14)Surface Tension: 47 dyne/cm; (15)Density: 1.154 g/cm³; (16)Flash Point: 99.1 °C; (17)Enthalpy of Vaporization: 45.97 kJ/mol; (18)Boiling Point: 242.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0536 mmHg at 25°C.

Preparation: this chemical can be prepared by [2-(benzooxazol-2-ylsulfanylmethyl)-phenyl]-methanol at the temperature of 80 °C. This reaction will need reagent NaH and solvent dimethylformamide with the reaction time of 4 hours. The yield is about 64%.

Uses of 8-Thiabicyclo[4.3.0]nona-1,3,5-triene: it can be used to produce 1,3-dihydro-benzo[c]thiophene 2-oxide at the temperature of 0 °C. It will need reagents 60 percent H₂O₂ and HOAc with the reaction time of 4 hours. The yield is about 81%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C2=CC=CC=C2CS1
(2)InChI: InChI=1S/C8H8S/c1-2-4-8-6-9-5-7(8)3-1/h1-4H,5-6H2
(3)InChIKey: KVRZARWOKBNZMM-UHFFFAOYSA-N