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31895-21-3

31895-21-3 structural image
Product Name: Thiocyclam
Formula: C5H11NS3
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CHEMICAL AND PHYSICAL PROPERTIES

Kovats Retention Index 1468 1513

COMPUTED DESCRIPTORS

Molecular Weight 181.4 g/mol
XLogP3 1.2
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 1
Exact Mass 181.00536288 g/mol
Monoisotopic Mass 181.00536288 g/mol
Topological Polar Surface Area 79.1 Ų
Heavy Atom Count 9
Formal Charge 0
Complexity 80.3
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Thiocyclam is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.