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CHEMISTRY

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Chemistry

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Also known as: 13196-35-5, 3-dimethylamino-1-(2-thienyl)-1-propanone, 3-(dimethylamino)-1-thiophen-2-ylpropan-1-one, 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one, Chembl407492, 1-propanone, 3-(dimethylamino)-1-(2-thienyl)-

Molecular Formula

C₉H₁₃NOS

Molecular Weight

183.27 g/mol

InChI Key

JNMZUWJMJSKMON-UHFFFAOYSA-N

CAS 13196-35-5

1 2D Structure

CAS 13196-35-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(dimethylamino)-1-thiophen-2-ylpropan-1-one

2.1.2 InChI

InChI=1S/C9H13NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7H,5-6H2,1-2H3

2.1.3 InChI Key

JNMZUWJMJSKMON-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCC(=O)C1=CC=CS1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13196-35-5

2. 3-dimethylamino-1-(2-thienyl)-1-propanone

3. 3-(dimethylamino)-1-thiophen-2-ylpropan-1-one

4. 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one

5. Chembl407492

6. 1-propanone, 3-(dimethylamino)-1-(2-thienyl)-

7. N,n-dimethyl-3-keto-3-(2-thienyl)-1-propanamine

8. 2-thienyl 2-dimethylaminoethyl Ketone

9. Cbmicro_008619

10. Schembl471019

11. Albb-035414

12. Smsf0009827

13. Zinc4087108

14. Bdbm50375783

15. Mfcd00463161

16. Stk048817

17. Akos003666396

18. Cb11254

19. (2-thienyl)(2-dimethylaminoethyl)ketone

20. 2-thienyl[2-(dimethylamino)ethyl] Ketone

21. Db-062861

22. 3-dimethylamino-1-(2-thienyl)propan-1-one

23. Ft-0758877

24. 196d355

25. Ae-641/00419049

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃NOS
Molecular Weight	183.27 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	183.07178521 g/mol
Monoisotopic Mass	183.07178521 g/mol
Topological Polar Surface Area	48.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	159
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

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