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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 162515-68-6, 2-[1-(mercaptomethyl)cyclopropyl]acetic acid, 2-(1-(mercaptomethyl)cyclopropyl)acetic acid, Cyclopropaneacetic acid, 1-(mercaptomethyl)-, 2-[1-(sulfanylmethyl)cyclopropyl]acetic acid, 1-(mercaptomethyl)cyclopropylacetic acid

Molecular Formula

C₆H₁₀O₂S

Molecular Weight

146.21 g/mol

InChI Key

VFAXPOVKNPTBTM-UHFFFAOYSA-N

FDA UNII

1X00T93WYX

1 2D Structure

1-Mercaptomethyl-Cyclopropyl-Acetic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-(sulfanylmethyl)cyclopropyl]acetic acid

2.1.2 InChI

InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)

2.1.3 InChI Key

VFAXPOVKNPTBTM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1(CC(=O)O)CS

2.2 Other Identifiers

2.2.1 UNII

1X00T93WYX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 162515-68-6

2. 2-[1-(mercaptomethyl)cyclopropyl]acetic Acid

3. 2-(1-(mercaptomethyl)cyclopropyl)acetic Acid

4. Cyclopropaneacetic Acid, 1-(mercaptomethyl)-

5. 2-[1-(sulfanylmethyl)cyclopropyl]acetic Acid

6. 1-(mercaptomethyl)cyclopropylacetic Acid

7. 1-(mercaptomethyl)-cyclopropaneacetic Acid

8. [1-(mercaptomethyl)cyclopropyl]acetic Acid

9. 1x00t93wyx

10. Unii-1x00t93wyx

11. Ec 420-240-3

12. Schembl625309

13. Dtxsid00167384

14. Bcp07650

15. Zinc2524900

16. Mfcd03411600

17. Akos006379354

18. Am84551

19. (1-mercaptomethylcyclopropyl)acetic Acid

20. As-13402

21. 1-(mercaptomethyl) Cyclopropaneacetic Acid

22. 1-(mercaptomethyl)cyclopropaneacetic Acid,

23. 1-(mercapto Methyl)cyclopropane Acetic Acid

24. 2-(1-(mercaptomethyl)cyclopropyl)aceticacid

25. Cs-0088374

26. Ft-0602336

27. M2074

28. En300-91513

29. 1-(mercaptomethyl)cyclopropaneacetic Acid, 97%

30. T71880

31. 515m686

32. J-507629

33. Q27253004

34. Z1741972969

35. 1-(mercaptomethyl)cyclopropaneacetic Acid (2-[1-(sulfanylmethyl)cyclopropyl]acetic Acid)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀O₂S
Molecular Weight	146.21 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	146.04015073 g/mol
Monoisotopic Mass	146.04015073 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	129
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