MolPort-001-760-020

Synopsis, 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

1 2D Structure

MolPort-001-760-020

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 Formula	C₈H₈O₂S
Molecular Weight	168.21 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	168.02450067 g/mol
Monoisotopic Mass	168.02450067 g/mol
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	139
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