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Basic Information
CAS No.: 40283-92-9
Name: Thiosulfuric acid hydrogen S-[2-[3-(benzyloxy)propylamino]-2-iminoethyl] ester
Molecular Structure:
Molecular Structure of 40283-92-9 (Thiosulfuric acid hydrogen S-[2-[3-(benzyloxy)propylamino]-2-iminoethyl] ester)
Formula: C12H18N2O4S2
Molecular Weight: 318.44
Density: 1.34g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx.
PSA: 133.16000
LogP: 3.26760
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Chemistry

Molecule structure of S-((N-(3-Benzyloxypropyl)amidino)methyl) hydrogen thiosulfate (CAS NO.40283-92-9):

IUPAC Name: 3-[(1-Amino-2-sulfosulfanylethylidene)amino]propoxymethylbenzene 
Molecular Weight: 318.41232 g/mol
Molecular Formula: C12H18N2O4S2 
Density: 1.34 g/cm3
Index of Refraction: 1.589
Molar Refractivity: 80.07 cm3
Molar Volume: 237.4 cm3
Polarizability: 31.74×10-24 cm3
Surface Tension: 54.5 dyne/cm
XLogP3-AA: 0.3
H-Bond Donor: 2
H-Bond Acceptor: 6
Rotatable Bond Count: 9
Tautomer Count: 2
Exact Mass: 318.070798
MonoIsotopic Mass: 318.070798
Topological Polar Surface Area: 102
Heavy Atom Count: 20
Complexity: 387
Canonical SMILES: C1=CC=C(C=C1)COCCCN=C(CSS(=O)(=O)O)N
InChI: InChI=1S/C12H18N2O4S2/c13-12(10-19-20(15,16)17)14-7-4-8-18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,13,14)(H,15,16,17)
InChIKey: JCDVXGPHXXODML-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:300 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 15 (1972),1313.
2.    

ipr-mus LD50:30 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 15 (1972),1313.

Safety Profile

Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx.

Specification

 S-((N-(3-Benzyloxypropyl)amidino)methyl) hydrogen thiosulfate (CAS NO.40283-92-9) is also named as NSC 187541 ; Methanethiol, N-(3-benzyloxypropyl)amidino-, hydrogen sulfate (ester) ; Thiosulfuric acid (H2S2O3), S-(2-imino-2-((3-
(phenylmethoxy)propyl)amino)ethyl) ester (9CI) . S-((N-(3-Benzyloxypropyl)amidino)methyl) hydrogen thiosulfate (CAS NO.40283-92-9) is highly toxic. It is flammable. It will produce toxic nitrogen oxide and sulfur oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep S-((N-(3-Benzyloxypropyl)amidino)methyl) hydrogen thiosulfate (CAS NO.40283-92-9) separate from raw materials of food.