Ethanone,1-[5-chloro-2-[(phenylmethyl)thio]-3-thienyl]- (160982-09-2)

The 1-(2-(benzylthio)-5-chlorothiophen-3-yl)ethanone, with CAS registry number 160982-09-2, has the systematic name of 1-[2-(benzylsulfanyl)-5-chlorothiophen-3-yl]ethanone. Besides this, it is also called ethanone, 1-[5-chloro-2-[(phenylmethyl)thio]-3-thienyl]-. And the chemical formula of this chemical is C₁₃H₁₁ClOS_2.

Physical properties of 1-(2-(benzylthio)-5-chlorothiophen-3-yl)ethanone: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 770; (6)ACD/BCF (pH 7.4): 770; (7)ACD/KOC (pH 5.5): 4054; (8)ACD/KOC (pH 7.4): 4054; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.61 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 76.445 cm³; (15)Molar Volume: 211.41 cm³; (16)Polarizability: 30.305×10^-24cm³; (17)Surface Tension: 54.888 dyne/cm; (18)Enthalpy of Vaporization: 65.935 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2c(SCc1ccccc1)sc(Cl)c2)C
(2)InChI: InChI=1/C13H11ClOS2/c1-9(15)11-7-12(14)17-13(11)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
(3)InChIKey: REGHIPPKDCMIBD-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C13H11ClOS2/c1-9(15)11-7-12(14)17-13(11)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
(5)Std. InChIKey: REGHIPPKDCMIBD-UHFFFAOYSA-N