CAS 74431-50-8

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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

CAS 74431-50-8

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 Formula	C₁₁H₁₂O₃S
Molecular Weight	224.28 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	224.05071541 g/mol
Monoisotopic Mass	224.05071541 g/mol
Topological Polar Surface Area	79.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	234
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

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