1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol

2.1.2 InChI

InChI=1S/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3

2.1.3 InChI Key

HZLFSOZSLFKJKA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2CCC1C(C(C2)C3=CC=C(C=C3)Cl)CN(CCNCCS)CCS

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tropantiol (inn/usan)

2. Dtxsid50940523

3. D09026

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₄ClN₃S₂
Molecular Weight	428.1 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	427.1882681 g/mol
Monoisotopic Mass	427.1882681 g/mol
Topological Polar Surface Area	20.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	434
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tropantiol