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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 7 Related Intermediates

1 Suppliers
1 End Use APIs
7 Related Intermediates

Chemistry

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Also known as: 91702-98-6, 80969-99-9, 3-acetylthio-2-benzylpropanic acid, 3-(acetylthio)-2-benzylpropanoic acid, (rs)-2-acetylsulfanylmethyl-3-phenyl-propionic acid, 3-(acetylsulfanyl)-2-benzylpropanoic acid

Molecular Formula

C₁₂H₁₄O₃S

Molecular Weight

238.30 g/mol

InChI Key

BCAAXVOKLXDSPD-UHFFFAOYSA-N

1 2D Structure

91702-98-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(acetylsulfanylmethyl)-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)

2.1.3 InChI Key

BCAAXVOKLXDSPD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 91702-98-6

2. 80969-99-9

3. 3-acetylthio-2-benzylpropanic Acid

4. 3-(acetylthio)-2-benzylpropanoic Acid

5. (rs)-2-acetylsulfanylmethyl-3-phenyl-propionic Acid

6. 3-(acetylsulfanyl)-2-benzylpropanoic Acid

7. 2-[(acetylthio)methyl]-3-phenylpropanoic Acid

8. 2-(acetylsulfanylmethyl)-3-phenylpropanoic Acid

9. 3-acetylthio-2-benzylpropanoic Acid

10. 3-(acetylthio)-2-benzylpropionic Acid

11. (r)-alpha-[(acetylthio)methyl]benzenepropanoicacid

12. 2-((acetylthio)methyl)-3-phenylpropionic Acid

13. 2-[(acetylthio)methyl]-phenylpropionicacid

14. Schembl838962

15. Bcaaxvoklxdspd-uhfffaoysa-n

16. 3-acetylthio2-benzylpropionic Acid

17. 3-acetylthio-2-benzylpropionic Acid

18. Str09833

19. Mfcd00236751

20. Akos025402022

21. Ac-3067

22. Bcp9000082

23. Ps-3964

24. 3-acetylmercapto-2-benzylpropanoic Acid

25. 2-acetylthiomethyl-3-phenylpropanoic Acid

26. 2-acetylthiomethyl-3-phenylpropionic Acid

27. 2-acetylthiomethyl-3-phenyl Propionic Acid

28. 2-acetylthiomethyl-3-phenyl-propionic Acid

29. 2-(acetylthiomethyl)-3-phenylpropionic Acid

30. S-acetyl-2-benzyl-3-mercaptopropionic Acid

31. 2-(acetylthio)methyl-3-phenylpropanoic Acide

32. 2-acetylsulfanylmethyl-3-phenylpropionic Acid

33. Cs-0154990

34. Ft-0641791

35. Ft-0653795

36. 2-[(acetylthio) Methyl] Phenylpropionic Acid

37. 2-[(acetylthio)methyl]-3-phenylpropionicacid

38. 3-(2-(acetylthiomethyl)phenyl)propanoic Acid

39. 2(r,s)-acetylthiomethyl-3-phenylpropionic Acid

40. D82443

41. Dl-s-acetyl-2-benzyl-3-mercaptopropionic Acid

42. A840012

43. (+/-)-2-[(acetylthio)methyl]-3-phenylpropanoic Acid

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄O₃S
Molecular Weight	238.30 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.7
Heavy Atom Count	16
Formal Charge	0
Complexity	247
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1