CAS 116539-55-0

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26 Related Intermediates

Chemistry

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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

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 Formula	C₈H₁₃NOS
Molecular Weight	171.26 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	171.07178521 g/mol
Monoisotopic Mass	171.07178521 g/mol
Topological Polar Surface Area	60.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	110
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1