Molecule structure of 4-(2-Acetamidoethyldithio) butane sulfinate sodium (CAS NO.19293-56-2) :
IUPAC Name: sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfinate
Molecular Weight: 293.40231 g/mol
Molecular Formula: C8H16NNaO3S3
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 9
Tautomer Count: 2
Exact Mass: 293.019
MonoIsotopic Mass: 293.019
Topological Polar Surface Area: 69.2
Heavy Atom Count: 16
Complexity: 207
Canonical SMILES: CC(=O)NCCSSCCCCS(=O)[O-].[Na+]
InChI: InChI=1S/C8H17NO3S3.Na/c1-8(10)9-4-6-14-13-5-2-3-7-15(11)12;/h2-7H2,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKey of 4-(2-Acetamidoethyldithio) butane sulfinate sodium (CAS NO.19293-56-2) : FKHLBAOXRDYSRQ-UHFFFAOYSA-M
1. | orl-mus LD50:1050 mg/kg | JMCMAR Journal of Medicinal Chemistry. 18 (1975),798. | ||
2. | ipr-mus LD50:694 mg/kg | JMCMAR Journal of Medicinal Chemistry. 15 (1972),312. |
Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and SOx.
4-(2-Acetamidoethyldithio) butane sulfinate sodium (CAS NO.19293-56-2) is also called 1-Butanesulfinic acid, 4-((2-acetamidoethyl)dithio)-, sodium salt ; 4-((2-Acetamidoethyl)dithio)-1-butanesulfinic acid sodium salt ; 4-((2-Acetamidoethyl)dithio)butanesulfinic acid, monosodium salt ; 4-(2-Acetamidoethyldithio)butanesulfinate ; NSC 342029 ; Sodium 4-(2-acetamidoethyldithio)butanesulfinate .
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