CAS 898566-17-1

1 2D Structure

CAS 898566-17-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

2.1.2 InChI

InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3

2.1.3 InChI Key

MGXZKAYHSITHMW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)I)CC2=CC=C(S2)C3=CC=C(C=C3)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 898566-17-1

2. 2-(4-fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene

3. 2-(4-fluorophenyl)-5-((5-iodo-2-methylphenyl)methyl)thiophene

4. Mfcd12405593

5. 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl) Methyl]thiophene

6. Ec 618-312-6

7. Schembl1585350

8. Amy4389

9. Dtxsid80672128

10. Bcp07751

11. Cs-m1890

12. Thiophene,2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]-

13. Zinc39351846

14. Akos005145830

15. Ac-5965

16. As-20008

17. Sy047875

18. Db-078530

19. Ft-0646688

20. 566f171

21. A843352

22. J-524957

23. 2-(5-iodo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene

24. 1,3,5-tri-o-acetyl-2-deoxy-

25. A-d-erythro Cpentofuranose

26. 2-(4-fluorophenyl)-5-[(5-iodanyl-2-methyl-phenyl)methyl]thiophene

27. Thiophene, 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

2.3 Create Date

2010-06-21

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄FIS
Molecular Weight	408.3 g/mol
XLogP3	6.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	407.98450 g/mol
Monoisotopic Mass	407.98450 g/mol
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	329
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	1

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CAS 898566-17-1

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