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CAS 16188-55-9
PharmaCompass
CAS 16188-55-9
Also known as: 16188-55-9, 4-methylthiophenylacetic acid, 2-(4-(methylthio)phenyl)acetic acid, 4-methylthiophenylaceticacid, (4-methylsulfanylphenyl)acetic acid, Benzeneacetic acid, 4-(methylthio)-
Molecular Formula
C9H10O2S
Molecular Weight
182.237  g/mol
InChI Key
AHMLFHMRRBJCRM-UHFFFAOYSA-N

1 2D Structure

CAS 16188-55-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-methylsulfanylphenyl)acetic acid
2.1.2 InChI
InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
2.1.3 InChI Key
AHMLFHMRRBJCRM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CSC1=CC=C(C=C1)CC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 16188-55-9

2. 4-methylthiophenylacetic Acid

3. 2-(4-(methylthio)phenyl)acetic Acid

4. 4-methylthiophenylaceticacid

5. (4-methylsulfanylphenyl)acetic Acid

6. Benzeneacetic Acid, 4-(methylthio)-

7. (4-methylsulfanyl-phenyl)-acetic Acid

8. 2-[4-(methylsulfanyl)phenyl]acetic Acid

9. [4-(methylsulfanyl)phenyl]acetic Acid

10. F2182-0137

11. 2-(4-methylthiophenyl)acetic Acid

12. 2-(4-methylsulfanylphenyl)acetic Acid

13. Ac1nlksl

14. Pubchem10785

15. Ac1q4gz9

16. Schembl46640

17. 4-(methylthio)benzeneacetic Acid

18. Ctk3i9799

19. 4-(methylthio) Phenylacetic Acid

20. Dtxsid20407239

21. Ahmlfhmrrbjcrm-uhfffaoysa-n

22. Molport-001-794-435

23. Zinc155934

24. Cs-b0762

25. 4-(methylmercapto)phenyl Acetic Acid

26. Cm-796

27. Geo-01963

28. Mfcd00192325

29. Sbb068771

30. 4-(methylthio)phenylaceticacid

31. Akos000279298

32. 4-(methylthio)phenylacetic Acid, 99%

33. Mcule-6921616947

34. Rp24342

35. Vz27927

36. Aj-13648

37. Ak-45539

38. As-11895

39. Or015262

40. Or166282

41. Sc-18858

42. Ab0010952

43. Db-043503

44. Rt-004585

45. Bb 0248983

46. Ft-0082941

47. Ft-0637332

48. St50827583

49. En300-79646

50. M-2567

51. 188m559

52. J-009871

53. S01-0185

54. Z1270443866

2.3 Create Date
2005-09-17
3 Chemical and Physical Properties
Molecular Weight 182.237 g/mol
Molecular Formula C9H10O2S
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass182.04 g/mol
Monoisotopic Mass182.04 g/mol
Topological Polar Surface Area62.6 A^2
Heavy Atom Count12
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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