CAS 16188-55-9

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Also known as: 16188-55-9, 4-methylthiophenylacetic acid, 2-(4-(methylthio)phenyl)acetic acid, 2-(4-methylsulfanylphenyl)acetic acid, Benzeneacetic acid, 4-(methylthio)-, (4-methylsulfanylphenyl)acetic acid

Molecular Formula

C₉H₁₀O₂S

Molecular Weight

182.24 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. 2-(4-methylsulfanylphenyl)acetic Acid

5. Benzeneacetic Acid, 4-(methylthio)-

6. (4-methylsulfanylphenyl)acetic Acid

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

8. 2-[4-(methylthio)phenyl]acetic Acid; 4-(methylthio)phenylacetic Acid; [p-(methylthio)phenyl]acetic Acid

9. Schembl46640

10. 4-(methylthio)benzeneacetic Acid

11. 4-(methylthio) Phenylacetic Acid

12. Amy2614

13. Dtxsid20407239

14. Zinc155934

15. Cs-b0762

16. 4-(methylmercapto)phenyl Acetic Acid

17. Geo-01963

18. Mfcd00192325

19. 4-(methylthio)phenylaceticacid

20. Akos000279298

21. 4-(methylthio)phenylacetic Acid, 99%

22. 2-[4-(methylsulfanyl)phenyl]acetic Acid

23. As-11895

24. Db-043503

25. A3592

26. Bb 0248983

27. Ft-0637332

28. M2874

29. [4-(methylsulfanyl)phenyl]acetic Acid

30. En300-79646

31. F11769

32. 188m559

33. J-009871

34. F2182-0137

35. Z1270443866

2.3 Create Date

2005-09-17

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₂S
Molecular Weight	182.24 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	182.04015073 g/mol
Monoisotopic Mass	182.04015073 g/mol
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	151
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