CAS 608141-42-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

2.1.2 InChI

InChI=1S/C12H19NO4S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15/h5-7,10H,4,8,13H2,1-3H3/t10-/m1/s1

2.1.3 InChI Key

BXUJVINGXQGNFD-SNVBAGLBSA-N

2.1.4 Canonical SMILES

CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N)OC

2.1.5 Isomeric SMILES

CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 608141-42-0

2. (1s)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine

3. (1s)-1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine

4. (1s)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethan-1-amine

5. Mfcd22677268

6. Schembl636037

7. Dtxsid10461108

8. Amy18502

9. Bcp10023

10. Cs-m2885

11. Zinc95779321

12. Akos022172192

13. Fk-0726

14. J3.499.515j

15. A854758

16. (1s)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethylamine

17. (s)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethylamine

18. (1s)-1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl Ethylamine

19. (1s)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethanamine

20. (1s)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonyl-ethylamine

21. (s)-1-(3-ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉NO₄S
Molecular Weight	273.35 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	273.10347926 g/mol
Monoisotopic Mass	273.10347926 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	339
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

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