CAS 1985607-83-7

1 2D Structure

CAS 1985607-83-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

2.1.2 InChI

InChI=1S/C14H10F2OS/c15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h1-6,14,17H,7H2

2.1.3 InChI Key

OBEXFUFBCNVOKB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C2=C(C=CC(=C2F)F)C(C3=CC=CC=C3S1)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1985607-83-7

2. 7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

3. 7,8-difluoro-6,11-dihydro-dibenzo[b,e]thiepin-11-ol

4. Baloxavir Impurity 8

5. Schembl20924690

6. 7,8-difluoro-11-hydroxy-6,11-dihydrodibenzo[b,e]thiepine

7. Dtxsid901227086

8. Amy16546

9. Bcp30161

10. Ex-a2712

11. Mfcd31693069

12. Akos037651023

13. Ac-31354

14. Cs-15728

15. Sy226916

16. Cs-0040733

17. J3.610.381g

18. D72680

19. Zofluza Intermediate;7,8-difluoro-6,11-dihydro-dibenzo[b,e]thiepin-11-ol

2.3 Create Date

2018-04-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀F₂OS
Molecular Weight	264.29 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	264.04204244 g/mol
Monoisotopic Mass	264.04204244 g/mol
Topological Polar Surface Area	45.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	302
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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