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Also known as: 26638-66-4, 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide, 3,11-dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine, 3,11-dichloro-6-methyl-11h-benzo[c][2,1]benzothiazepine 5,5-dioxide, Dibenzo[c,f][1,2]thiazepine,3,11-dichloro-6,11-dihydro-6-methyl-,5,5-dioxide, Rac 3,11-dichloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine 5,5-dioxide
Molecular Formula
C14H11Cl2NO2S
Molecular Weight
328.2  g/mol
InChI Key
FHICZIHQHGRZLE-UHFFFAOYSA-N

CAS 26638-66-4
1 2D Structure

CAS 26638-66-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,11-dichloro-6-methyl-11H-benzo[c][2,1]benzothiazepine 5,5-dioxide
2.1.2 InChI
InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3
2.1.3 InChI Key
FHICZIHQHGRZLE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 26638-66-4

2. 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide

3. 3,11-dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine

4. 3,11-dichloro-6-methyl-11h-benzo[c][2,1]benzothiazepine 5,5-dioxide

5. Dibenzo[c,f][1,2]thiazepine,3,11-dichloro-6,11-dihydro-6-methyl-,5,5-dioxide

6. Rac 3,11-dichloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine 5,5-dioxide

7. 3,11-dichloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepine 5,5-dioxide

8. Tianeptine Thiazepinyl Chloride Impurity

9. Einecs 247-866-8

10. 3,11-dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine5,5-dioxide

11. Schembl6939270

12. Dtxsid10949471

13. Bcp30700

14. Cs-d1747

15. Ac-323

16. Mfcd09029354

17. Akos015889330

18. As-33020

19. Am20040056

20. Ft-0655286

21. A818541

22. Q-100335

23. 3,11-dichloro-6-methyl-6,11-dihydro-5h-5lambda~6~-dibenzo[c,f][1,2]thiazepine-5,5-dione

24. 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide, 95%

25. 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine5,5-dioxide

26. 3,11-dichloro-6,11-dihydro-5,5-dioxo-11-hydroxy-6-methyldibenzo[c,f][1,2]thiazepine

27. 3,11-dichloro-6-methyl-11h-benzo[c][2,1]benzothiazepine 5,5-dioxide;3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 328.2 g/mol
Molecular Formula C14H11Cl2NO2S
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass326.9887552 g/mol
Monoisotopic Mass326.9887552 g/mol
Topological Polar Surface Area45.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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