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Also known as: 116539-55-0, (1s)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol, 3-(n-methylamino)-1-(2-thienyl)-1-propanol, (-)-, (1s)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol, (s)-(-)-3-methylamino-1-(2-thienyl)propan-1-ol, (s)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol
Molecular Formula
C8H13NOS
Molecular Weight
171.26  g/mol
InChI Key
YEJVVFOJMOHFRL-ZETCQYMHSA-N
FDA UNII
43P2XE546O

CAS	 116539-55-0
1 2D Structure

CAS	 116539-55-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
2.1.2 InChI
InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1
2.1.3 InChI Key
YEJVVFOJMOHFRL-ZETCQYMHSA-N
2.1.4 Canonical SMILES
CNCCC(C1=CC=CS1)O
2.1.5 Isomeric SMILES
CNCC[C@@H](C1=CC=CS1)O
2.2 Other Identifiers
2.2.1 UNII
43P2XE546O
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 116539-55-0

2. (1s)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol

3. 3-(n-methylamino)-1-(2-thienyl)-1-propanol, (-)-

4. (1s)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol

5. (s)-(-)-3-methylamino-1-(2-thienyl)propan-1-ol

6. (s)-3-(methylamino)-1-(thiophen-2-yl)propan-1-ol

7. 43p2xe546o

8. (s)-3-(methylamino)-1-(2-thienyl)propan-1-ol

9. N-methyl-(s)-(-)-3-hydroxy-3-(2-thiophen)propylamine

10. (1s)-(-)-3-(methylamino)-1-(thien-2-yl)propan-1-ol

11. (s)-3-(methylamino)-1-(2-thienyl)-1-propanol

12. (1s)-3-methylamino-1-(2-thienyl)-1-propanol

13. (s)-3-(n-methylamino)-1-(2-thienyl)-1-propanol

14. (s)-1-beta-hydroxy-1-(2-thienyl)-3-methylaminopropane

15. 2-thiophenemethanol, Alpha-(2-(methylamino)ethyl)-, (alphas)-

16. 2-thiophenemethanol, Alpha-[2-(methylamino)ethyl]-, (alphas)-

17. Unii-43p2xe546o

18. Mfcd07357308

19. (1s)-3-(methylamino)-1-(2-thienyl)propan-1-ol

20. (s)-3-methylamino-1-thiophen-2-yl-propan-1-ol

21. Duloxetine Hydrochloride Impurity B [ep]

22. Ec 601-437-5

23. Schembl98019

24. (s)-3-methylamino-1-(thiophene-2-yl)propan-1-ol

25. Dtxsid20151422

26. Act07226

27. Cs-m3028

28. Zinc14982906

29. Akos006284313

30. Ac-5321

31. Ds-1147

32. Db-001143

33. M2157

34. (1s)-3-(methylamino)-1-(2-thienyl)-1-propanol

35. (s) -3-methyl-amino-1-(2-thienyl)-1-propanol

36. (s)-n-methyl-3-hydroxy-3-(2-thienyl)propylamine

37. (-)-3-(n-methylamino)-1-(2-thienyl)-1-propanol

38. (s)-2-[3-(methylamino)-1-hydroxypropyl]thiophene

39. (s)-(-)-3-methylamino-1-(2-thienyl)-propan-1-ol

40. (s)-3-methylamino-1-(2-thienyl)-1-propanol

41. (s)-n-methyl-3-hydroxy-3-(2-thienyl)-1-propanamine

42. Q27258657

43. Duloxetine Hydrochloride Impurity B [ep Impurity]

44. S)-(-)-n -methyl-3-hydroxy-3-(2-thienyl)propanamine

45. 2-thiophenemethanol, .alpha.-(2-(methylamino)ethyl)-, (.alpha.s)-

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 171.26 g/mol
Molecular Formula C8H13NOS
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass171.07178521 g/mol
Monoisotopic Mass171.07178521 g/mol
Topological Polar Surface Area60.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity110
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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