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Basic Information
CAS No.: 134480-44-7
Name: 4-[2-(pentylsulfanyl)ethyl]pyridine
Molecular Structure:
Molecular Structure of 134480-44-7 (4-[2-(pentylsulfanyl)ethyl]pyridine)
Formula: C12H19NS
Molecular Weight: 209.356
Synonyms: 4-(2-Pentylsulfanylethyl)pyridine;
Density: 0.987 g/cm3
Boiling Point: 329.2 °C at 760 mmHg
Flash Point: 152.9 °C
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Specification

The Pyridine, 4-[2-(pentylthio)ethyl]- has CAS registry number 134480-44-7. This chemical's molecular formula is C12H19NS and molecular weight is 209.35. What's more, its IUPAC name is 4-(2-Pentylsulfanylethyl)pyridine. In addition, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Pyridine, 4-[2-(pentylthio)ethyl]- are: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 116.81; (6)ACD/BCF (pH 7.4): 356.67; (7)ACD/KOC (pH 5.5): 759.34; (8)ACD/KOC (pH 7.4): 2318.57; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.19 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 65.05 cm3; (15)Molar Volume: 211.9 cm3; (16)Polarizability: 25.78×10-24 cm3; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 0.987 g/cm3; (19)Flash Point: 152.9 °C; (20)Enthalpy of Vaporization: 54.9 kJ/mol; (21)Boiling Point: 329.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000345 mmHg at 25 °C.

Preparation of Pyridine, 4-[2-(pentylthio)ethyl]-: this chemical is prepared by reaction of 4-Vinyl-pyridine with Pentane-1-thiol. The yield is about 33 %.

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

You can still convert the following datas into molecular structure:
(1) SMILES: S(CCc1ccncc1)CCCCC
(2) InChI: InChI=1/C12H19NS/c1-2-3-4-10-14-11-7-12-5-8-13-9-6-12/h5-6,8-9H,2-4,7,10-11H2,1H3
(3) InChIKey: QHTNTEFDGFBAEA-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 218mg/kg (218mg/kg)   Pharmaceutical Chemistry Journal Vol. 25, Pg. 174, 1991.