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Chemistry

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Also known as: 13205-48-6, 4-methylsulfanylbenzoic acid, Benzoic acid, 4-(methylthio)-, 4-(methylsulfanyl)benzoic acid, P-(methylthio)benzoic acid, Benzoic acid, p-(methylthio)-
Molecular Formula
C8H8O2S
Molecular Weight
168.21  g/mol
InChI Key
KWHCPERWLHBLOT-UHFFFAOYSA-N

P-Methiobenzoic Acid
1 2D Structure

P-Methiobenzoic Acid

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-methylsulfanylbenzoic acid
2.1.2 InChI
InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
2.1.3 InChI Key
KWHCPERWLHBLOT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CSC1=CC=C(C=C1)C(=O)O
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 4-mtb

2.2.2 Depositor-Supplied Synonyms

1. 13205-48-6

2. 4-methylsulfanylbenzoic Acid

3. Benzoic Acid, 4-(methylthio)-

4. 4-(methylsulfanyl)benzoic Acid

5. P-(methylthio)benzoic Acid

6. Benzoic Acid, P-(methylthio)-

7. 562836-64-0

8. 4-(methylthio) Benzoic Acid

9. Einecs 236-171-5

10. Nsc400301

11. 4-(methylthio)-benzoic Acid

12. Schembl27422

13. 4-methylsulfanyl-benzoic Acid

14. Chembl99816

15. Para-(methylthio)-benzoic Acid

16. Dtxsid80157324

17. 4-(methylsulfanyl)benzoic Acid #

18. Hms1730c04

19. Zinc388275

20. 4-(methylthio)benzoic Acid, 97%

21. Amy15204

22. Fd7312

23. Mfcd00002555

24. Akos000264501

25. Nsc 400301

26. Nsc-400301

27. Ac-16437

28. As-49312

29. Db-072129

30. Cs-0063816

31. Ft-0616817

32. Ft-0731960

33. M1675

34. J-513776

35. J-620019

36. Z57989066

37. F2145-0977

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 168.21 g/mol
Molecular Formula C8H8O2S
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass168.02450067 g/mol
Monoisotopic Mass168.02450067 g/mol
Topological Polar Surface Area62.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity139
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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