CAS 63547-22-8

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BUILDING BLOCK

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1 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 63547-22-8, 2-[(diphenylmethyl)thio]acetic acid, Benzhydrylsulfanyl acetic acid, (benzhydrylthio)acetic acid, 2-benzhydrylsulfanylacetic acid, Acetic acid, [(diphenylmethyl)thio]-

Molecular Formula

C₁₅H₁₄O₂S

Molecular Weight

258.3 g/mol

InChI Key

HTHFEDOFDBZPRX-UHFFFAOYSA-N

FDA UNII

EGH8L3D5QF

1 2D Structure

CAS 63547-22-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-benzhydrylsulfanylacetic acid

2.1.2 InChI

InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)

2.1.3 InChI Key

HTHFEDOFDBZPRX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)SCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

EGH8L3D5QF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 63547-22-8

2. 2-[(diphenylmethyl)thio]acetic Acid

3. Benzhydrylsulfanyl Acetic Acid

4. (benzhydrylthio)acetic Acid

5. 2-benzhydrylsulfanylacetic Acid

6. Acetic Acid, [(diphenylmethyl)thio]-

7. (benzhydrylsulfanyl)acetic Acid

8. Benzhydryl Thioacetic Acid

9. 2-((diphenylmethyl)thio)acetic Acid

10. Egh8l3d5qf

11. 2-[(diphenylmethyl)sulfanyl]acetic Acid

12. Mfcd05262040

13. Acetic Acid, ((diphenylmethyl)thio)-

14. 2-((diphenylmethyl)sulfanyl)acetic Acid

15. 2-[(diphenylmethyl)thio]aceticacid-d10

16. Acetic Acid, 2-((diphenylmethyl)thio)-

17. 2-(benzhydrylthio)aceticacid

18. Unii-egh8l3d5qf

19. (diphenylmethylthio)acetic Acid

20. Schembl2577670

21. Dtxsid30366464

22. Hthfedofdbzprx-uhfffaoysa-n

23. Hms1766c11

24. Amy15077

25. Akos000116816

26. 2-[(diphenylmethyl) Thio] Acetic Acid

27. Ac-8094

28. Af-0005

29. 2-[(diphenylmethyl)sulfenyl]acetic Acid

30. Sy018115

31. B4175

32. Cs-0008363

33. Ft-0640895

34. En300-08898

35. A834410

36. Sr-01000050233

37. Sr-01000050233-1

38. Z19691345

2.4 Create Date

2005-07-14

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₄O₂S
Molecular Weight	258.3 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	62.6
Heavy Atom Count	18
Formal Charge	0
Complexity	237
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