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160982-09-2

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Basic Information
CAS No.: 160982-09-2
Name: 1-(2-(benzylthio)-5-chlorothiophen-3-yl)ethanone
Article Data: 4
Molecular Structure:
Molecular Structure of 160982-09-2 (1-(2-(benzylthio)-5-chlorothiophen-3-yl)ethanone)
Formula: C13H11ClOS2
Molecular Weight: 282.815
Synonyms: 3-Acetyl-2-[(phenylmethyl)thio]-5-chlorothiophene;1-(2-(Benzylthio)-5-chlorothiophen-3-yl)ethanone;3-acetyl-5-chloro-2-(benzylthio)thiophene;
Density: 1.33 g/cm3
Boiling Point: 407.462 °C at 760 mmHg
Flash Point: 200.226 °C
PSA: 70.61000
LogP: 4.89640
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Specification

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 C13H11ClOS2.

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