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21209-02-9

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Basic Information
CAS No.: 21209-02-9
Name: 1-methyl-4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexane
Molecular Structure:
Molecular Structure of 21209-02-9 (1-methyl-4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexane)
Formula: C13H27 N O3 S2
Molecular Weight: 309.494
Synonyms: Thiosulfuric acid(H2S2O3), S-[2-[[4-(4-methylcyclohexyl)butyl]amino]ethyl] ester (9CI);Thiosulfuric acid, S-[2-[[4-(4-methylcyclohexyl)butyl]amino]ethyl] ester (8CI);Ethanethiol, 2-[[4-(4-methylcyclohexyl)butyl]amino]-, hydrogen sulfate (ester);NSC 89096; WR 3238
Density: 1.14g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also THIOSULFATES.
PSA: 100.08000
LogP: 4.58030
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Chemistry

IUPAC Name: 1-Methyl-4-[4-(2-sulfosulfanylethylamino)butyl]cyclohexane
Synonyms of  S-2-((4-(4-Methylcyclohexyl)butyl)amino)ethyl thiosulfate (CAS NO.21209-02-9): 2-((4-(4-Methylcyclohexyl)butyl)amino)ethanethiol hydrogen sulfate (ester) ; Ethanethiol, 2-(4-(4-methylcyclohexyl)butyl)amino-, hydrogen sulfate (ester) ; Thiosulfuric acid (H2S2O3), S-(2-((4-(4-methylcyclohexyl)butyl)amino)ethyl) ester (9CI)
InChI: InChI=1/C13H27NO3S2/c1-12-5-7-13(8-6-12)4-2-3-9-14-10-11-18-19(15,16)17/h12-14H,2-11H2,1H3,(H,15,16,17)
CAS NO: 21209-02-9
Molecular Formula: C13H27NO3S2
Molecular Weight : 309.4884
Molecular Structure:
H bond acceptors: 4
H bond donors: 2
Freely Rotating Bonds: 9
Polar Surface Area: 80.29 Å2
Index of Refraction: 1.517
Molar Refractivity: 82.17 cm3
Molar Volume: 271.3 cm3
Surface Tension: 44.6 dyne/cm
Density: 1.14 g/cm3

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 7mg/kg (7mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 1190, 1968.
mouse LD50 oral 900mg/kg (900mg/kg)   Journal of Medicinal Chemistry. Vol. 11, Pg. 1190, 1968.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When S-2-((4-(4-Methylcyclohexyl)butyl)amino)ethyl thiosulfate (CAS NO.21209-02-9) is heated to decomposition, it emits very toxic fumes of NOx and SOx. See also THIOSULFATES.