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2D Structure
Also known as: 960151-65-9, Lu aa24530 (hbr), Tedatioxetine hydrobromide [usan], Tedatioxetine (hydrobromide), 986rnr3cfm, 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
Molecular Formula
C18H22BrNS
Molecular Weight
364.3  g/mol
InChI Key
OJVYWXLMPZJYGV-UHFFFAOYSA-N
FDA UNII
986RNR3CFM

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
2.1.2 InChI
InChI=1S/C18H21NS.BrH/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;/h2-9,15,19H,10-13H2,1H3;1H
2.1.3 InChI Key
OJVYWXLMPZJYGV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)SC2=CC=CC=C2C3CCNCC3.Br
2.2 Other Identifiers
2.2.1 UNII
986RNR3CFM
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 960151-65-9

2. Lu Aa24530 (hbr)

3. Tedatioxetine Hydrobromide [usan]

4. Tedatioxetine (hydrobromide)

5. 986rnr3cfm

6. 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide

7. Tedatioxetine Hydrobromide (usan)

8. Piperidine, 4-(2-((4-methylphenyl)thio)phenyl)-, Hydrobromide (1:1)

9. Unii-986rnr3cfm

10. Schembl1741722

11. Chembl2107377

12. Lu Aa 24530 Hydrobromide

13. Cs-6846

14. Tedatioxetine Hydrobromide [who-dd]

15. Hy-101755

16. D10171

17. 4-(2-(4-tolylsulfanyl)phenyl)-piperidin Hydrobromide

18. Q27272091

19. 4-(2-((4-methylphenyl)sulfanyl)phenyl)piperidine Hydrobromide

2.4 Create Date
2008-03-17
3 Chemical and Physical Properties
Molecular Weight 364.3 g/mol
Molecular Formula C18H22BrNS
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass363.06563 g/mol
Monoisotopic Mass363.06563 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity279
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2