CAS 13616-82-5

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CHEMISTRY

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BUILDING BLOCK

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1 End Use APIs
8 Related Intermediates

Chemistry

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Also known as: 2,4-dimethylthiophenol, 13616-82-5, 2,4-dimethyl thiophenol, Benzenethiol, 2,4-dimethyl-, 2,4-xylenethiol, 2,4-thioxylenol

Molecular Formula

C₈H₁₀S

Molecular Weight

138.23 g/mol

InChI Key

AMNLXDDJGGTIPL-UHFFFAOYSA-N

FDA UNII

WUI5ZA7FV3

1 2D Structure

CAS 13616-82-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-dimethylbenzenethiol

2.1.2 InChI

InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

2.1.3 InChI Key

AMNLXDDJGGTIPL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)S)C

2.2 Other Identifiers

2.2.1 UNII

WUI5ZA7FV3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2,4-dimethylthiophenol

2. 13616-82-5

3. 2,4-dimethyl Thiophenol

4. Benzenethiol, 2,4-dimethyl-

5. 2,4-xylenethiol

6. 2,4-thioxylenol

7. Wui5za7fv3

8. Mfcd00010019

9. Nsc-202925

10. 4-mercapto-m-xylene

11. 2,4-dimethylbenzene-1-thiol

12. 4-methylthiocresol

13. M-xylene-4-thiol

14. Einecs 237-100-0

15. Nsc202925

16. Nsc 202925

17. Benzenethiol,dimethyl-

18. 2.4-dimethyl-thiophenol

19. Benzenethiol,4-dimethyl-

20. Unii-wui5za7fv3

21. 2,4-dimethyl-benzenethiol

22. Thioxylenol (mixed Isomers)

23. Schembl234687

24. Dtxsid5065560

25. 2,4-dimethylbenzenethiol, 95%

26. Bcp08967

27. Zinc19230165

28. Akos000120705

29. Ps-6000

30. Ac-29254

31. Bp-10122

32. Db-042334

33. Cs-0010544

34. D2648

35. Ft-0610149

36. D81744

37. J-507244

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀S
Molecular Weight	138.23 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	1
Heavy Atom Count	9
Formal Charge	0
Complexity	90.6
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