Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 74431-50-8, 3-(benzoylthio)-2-methylpropionic acid, 3-(benzoylsulfanyl)-2-methylpropanoic acid, 3-benzoylsulfanyl-2-methylpropanoic acid, 3-benzoylthio-2-methylpropanoic acid, (s)-3-(benzoylthio)-2-methylpropionic acid
Molecular Formula
C11H12O3S
Molecular Weight
224.28  g/mol
InChI Key
BCAYPPFBOJCRPN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-benzoylsulfanyl-2-methylpropanoic acid
2.1.2 InChI
InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
2.1.3 InChI Key
BCAYPPFBOJCRPN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(CSC(=O)C1=CC=CC=C1)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 74431-50-8

2. 3-(benzoylthio)-2-methylpropionic Acid

3. 3-(benzoylsulfanyl)-2-methylpropanoic Acid

4. 3-benzoylsulfanyl-2-methylpropanoic Acid

5. 3-benzoylthio-2-methylpropanoic Acid

6. (s)-3-(benzoylthio)-2-methylpropionic Acid

7. Einecs 277-867-9

8. 3-(benzoylthio)-2-methylpropionicacid

9. 3-(benzoylthio)-2-methylpropanoicacid

10. (1)-3-(benzoylthio)-2-methylpropionic Acid

11. Schembl1356206

12. Dtxsid701281676

13. Zca43150

14. 3-benzoylthio-2-methylpropionic Acid

15. Mfcd09864827

16. 3-benzoylthio-2-methyl-propionic Acid

17. Akos005073773

18. Sb47210

19. Ss-2940

20. O-tolyl-phosphonicaciddiethylester

21. 112gi003

22. Db-008993

23. Cs-0154034

24. Ft-0645371

25. Ft-0662615

26. 3-(benzoylsulfanyl)-2-methylpropanoic Acid #

27. C76375

28. 431b508

29. A838130

30. J-510805

31. 3(s)-(+)-(1-carbamoyl-1,1- Diphenylmethyl) Pyrrolidine-l (+)-tartrate

32. 3-benzoylsulfanyl-2-methyl-propanoic Acid;3-(benzoylthio)-2-methylpropanoic Acid

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 224.28 g/mol
Molecular Formula C11H12O3S
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass224.05071541 g/mol
Monoisotopic Mass224.05071541 g/mol
Topological Polar Surface Area79.7 Ų
Heavy Atom Count15
Formal Charge0
Complexity234
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1