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Basic Information
CAS No.: 134480-43-6
Name: 4-{2-[(1-methylpropyl)sulfanyl]ethyl}pyridine
Article Data: 1
Molecular Structure:
Molecular Structure of 134480-43-6 (4-{2-[(1-methylpropyl)sulfanyl]ethyl}pyridine)
Formula: C11H17NS
Molecular Weight: 195.329
Synonyms: 4-{2-[(1-Methylpropyl)sulfanyl]ethyl}pyridine;
Density: 0.997 g/cm3
Boiling Point: 307.5 °C at 760 mmHg
Flash Point: 139.8 °C
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Specification

The Pyridine, 4-[2-[(1-methylpropyl)thio]ethyl]-, with the CAS registry number 134480-43-6, is also known as 4-{2-[(1-Methylpropyl)sulfanyl]ethyl}pyridine. This chemical's molecular formula is C11H17NS and molecular weight is 195.32. What's more, its IUPAC name is 4-(2-Butan-2-ylsulfanylethyl)pyridine. In addition, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Pyridine, 4-[2-[(1-methylpropyl)thio]ethyl]- are: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.95; (5)ACD/BCF (pH 5.5): 33.84; (6)ACD/BCF (pH 7.4): 102.06; (7)ACD/KOC (pH 5.5): 313.99; (8)ACD/KOC (pH 7.4): 946.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.19 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 60.38 cm3; (15)Molar Volume: 195.8 cm3; (16)Polarizability: 23.93×10-24 cm3; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 0.997 g/cm3; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 52.62 kJ/mol; (21)Boiling Point: 307.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00131 mmHg at 25 °C.

Preparation of Pyridine, 4-[2-[(1-methylpropyl)thio]ethyl]-: this chemical is prepared by reaction of 4-Vinyl-pyridine with Butane-2-thiol. The reaction temperature is 120 °C. The yield is about 53 %.

The Pyridine, 4-[2-[(1-methylpropyl)thio]ethyl]- can be obtained by 4-Vinyl-pyridine and Butane-2-thiol.

You can still convert the following datas into molecular structure:
(1) SMILES: S(CCc1ccncc1)C(C)CC
(2) InChI: InChI=1/C11H17NS/c1-3-10(2)13-9-6-11-4-7-12-8-5-11/h4-5,7-8,10H,3,6,9H2,1-2H3
(3) InChIKey: ZUILQCLQZCJPRW-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 187mg/kg (187mg/kg)   Pharmaceutical Chemistry Journal Vol. 25, Pg. 174, 1991.