CAS 4892-02-8

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1 Intermediates

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Chemistry

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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

CAS 4892-02-8

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 Formula	C₈H₈O₂S
Molecular Weight	168.21 g/mol
XLogP3	1.9
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	27.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	147
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