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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Tedatioxetine Hydrobromide

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 Formula	C₁₈H₂₂BrNS
Molecular Weight	364.3 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	363.06563 g/mol
Monoisotopic Mass	363.06563 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	279
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	2