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155622-18-7

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Basic Information
CAS No.: 155622-18-7
Name: Thiosulfuric acid, S-(2-(((3-(4,5-dimethyl-2-hydroxyphenyl)tricyclo(3. 3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester
Molecular Structure:
Molecular Structure of 155622-18-7 (Thiosulfuric acid, S-(2-(((3-(4,5-dimethyl-2-hydroxyphenyl)tricyclo(3. 3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester)
Formula: C21H30 N2 O4 S2
Molecular Weight: 438.612
Synonyms: Thiosulfuricacid (H2S2O3), S-[2-[[[3-(2-hydroxy-4,5-dimethylphenyl)tricyclo[3.3.1.13,7]dec-1-yl]methyl]amino]-2-iminoethyl]ester (9CI)
Density: 1.48g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 144.16000
LogP: 5.52130
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Chemistry

IUPAC Name: : 1-[[(1-Amino-2-sulfosulfanylethylidene)amino]methyl]-3-(2-hydroxy-4,5-dimethylphenyl)adamantane
Synonyms of N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid (CAS NO.155622-18-7): Thiosulfuric acid, S-(2-(((3-(4,5-dimethyl-2-hydroxyphenyl)tricyclo(3.3.1.1(sup 3,7))dec-1-yl)methyl)amino)-2-iminoethyl) ester
InChI: InChI=1/C21H30N2O4S2/c1-13-3-17(18(24)4-14(13)2)21-8-15-5-16(9-21)7-20(6-15,11-21)12-23-19(22)10-28-29(25,26)27/h3-4,15-16,24H,5-12H2,1-2H3,(H2,22,23)(H,25,26,27)
InChIKey: NJJZPQUQPLSVJD-UHFFFAOYAF
Std. InChI: InChI=1S/C21H30N2O4S2/c1-13-3-17(18(24)4-14(13)2)21-8-15-5-16(9-21)7-20(6-15,11-21)12-23-19(22)10-28-29(25,26)27/h3-4,15-16,24H,5-12H2,1-2H3,(H2,22,23)(H,25,26,27)
Std. InChIKey: NJJZPQUQPLSVJD-UHFFFAOYSA-N
CAS NO: 155622-18-7
Molecular Formula: C21H30N2O4S2
Molecular Weight: 438.6039
Molecular Structure :
H bond acceptors: 6
H bond donors: 4
Freely Rotating Bonds: 7
Polar Surface Area: 101.88 Å2
Index of Refraction: 1.696
Molar Refractivity: 114.06 cm3
Molar Volume: 296.2 cm3
Surface Tension: 61.4 dyne/cm
Density: 1.48 g/cm3

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 15mg/kg (15mg/kg)   Pharmaceutical Chemistry Journal Vol. 27, Pg. 585, 1993.

Safety Profile

A poison by intraperitoneal route. When N-(3-(2-Hydroxy-4,5-dimethylphenyl)adamant-1-ylmethyl)acetamidinothiosulfuric acid (CAS NO.155622-18-7) is heated to decomposition, it emits toxic vapors of NOx and SOx.