CAS 116817-84-6

1 2D Structure

CAS 116817-84-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(dimethylamino)-1-thiophen-3-ylpropan-1-ol

2.1.2 InChI

InChI=1S/C9H15NOS/c1-10(2)5-3-9(11)8-4-6-12-7-8/h4,6-7,9,11H,3,5H2,1-2H3

2.1.3 InChI Key

HKVIPLMMUMBSKB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCC(C1=CSC=C1)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 116817-84-6

2. Duloxetine Impurity 18

3. Rac-alpha-[2-(dimethylamino)ethyl]-3-thiophenemethanol

4. 3-(dimethylamino)-1-thiophen-3-ylpropan-1-ol

5. (s)-3-(dimethylamino)-1-(thiophen-3-yl)propan-1-ol

6. Schembl3461

7. Dtxsid701248385

8. Akos006291528

9. Sb47713

10. Cs-0441433

11. 3-thiophenemethanol, A-[2-(dimethylamino)ethyl]

12. 817t846

13. Alpha-[2-(dimethylamino)ethyl]-3-thiophenemethanol

14. S-(-)-n,n-dimethyl-3-hydroxy-3-(2-thienyl)-1-propylamide

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₅NOS
Molecular Weight	185.29 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.7
Heavy Atom Count	12
Formal Charge	0
Complexity	130
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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