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2D Structure
Also known as: Methyl 2-mercaptobenzoate, 4892-02-8, Methyl 2-sulfanylbenzoate, Methyl o-mercaptobenzoate, Methyl-2-mercaptobenzoate, Usaf ma-15
Molecular Formula
C8H8O2S
Molecular Weight
168.21  g/mol
InChI Key
BAQGCWNPCFABAY-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-sulfanylbenzoate
2.1.2 InChI
InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
2.1.3 InChI Key
BAQGCWNPCFABAY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=CC=C1S
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Methyl 2-mercaptobenzoate

2. 4892-02-8

3. Methyl 2-sulfanylbenzoate

4. Methyl O-mercaptobenzoate

5. Methyl-2-mercaptobenzoate

6. Usaf Ma-15

7. Benzoic Acid, 2-mercapto-, Methyl Ester

8. Mfcd00060678

9. Benzoic Acid, O-mercapto-, Methyl Ester

10. 2-mercaptobenzoic Acid Methyl Ester

11. Methyl-o-mercaptobenzoate

12. 2-(methoxycarbonyl)thiophenol

13. Nsc 30156

14. Brn 0956859

15. 2-carbomethoxythiophenol

16. Methyl Ar-thiosalicylate

17. 2-carbmethoxy Thiophenol

18. Ai3-26181

19. Methyl 2-mercapto-benzoate

20. Wln: 1svr

21. Methyl 2-sulfanylbenzoate #

22. Methyl Thiosalicylate, 97%

23. 2-mercaptobenzoic Acid Methyl

24. Schembl212175

25. Thiosalicylic Acid Methyl Ester

26. Dtxsid30863468

27. Zinc389704

28. 2-mercapto- Benzoicacid-methylester

29. Nsc30156

30. 2-mercapto-benzoic Acid Methyl Ester

31. Nsc-30156

32. Akos009166691

33. Cs-w017801

34. Ds-3262

35. Sy025573

36. Ft-0671950

37. M1881

38. En300-29831

39. 4-10-00-00280 (beilstein Handbook Reference)

40. A918287

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 168.21 g/mol
Molecular Formula C8H8O2S
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass168.02450067 g/mol
Monoisotopic Mass168.02450067 g/mol
Topological Polar Surface Area27.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity147
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1