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CHEMISTRY
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1 FDA Orange Book

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Chemistry

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Also known as: Phenythilone, Thimorlone, 115-55-9, 2-ethyl-2-phenylthiomorpholine-3,5-dione, Dl-thimorlone, Phenythilone [inn]

Molecular Formula

C₁₂H₁₃NO₂S

Molecular Weight

235.30 g/mol

InChI Key

IJCATHLRDWDKAS-UHFFFAOYSA-N

FDA UNII

V8350F4A37

1 2D Structure

Phenylthilone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethyl-2-phenylthiomorpholine-3,5-dione

2.1.2 InChI

InChI=1S/C12H13NO2S/c1-2-12(9-6-4-3-5-7-9)11(15)13-10(14)8-16-12/h3-7H,2,8H2,1H3,(H,13,14,15)

2.1.3 InChI Key

IJCATHLRDWDKAS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1(C(=O)NC(=O)CS1)C2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

V8350F4A37

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Phenythilone

2. Thimorlone

3. 115-55-9

4. 2-ethyl-2-phenylthiomorpholine-3,5-dione

5. Dl-thimorlone

6. Phenythilone [inn]

7. 2-ethyl-2-phenyl-3,5-thiamorpholinedione

8. Nsc-18713

9. V8350f4a37

10. 3,5-thiomorpholinedione, 2-ethyl-2-phenyl-

11. Unii-v8350f4a37

12. Nsc18713

13. 3,5-thiomorpholinedione,2-ethyl-2-phenyl-

14. 3, 2-ethyl-2-phenyl-

15. Schembl719266

16. Chembl2106881

17. Dtxsid50861744

18. Nsc 18713

19. Ds-013969

20. 2-ethyl-2-phenyl-3,5-thiomorpholinedione #

21. 2-ethyl-2-phenyl-1,4-thiazine-3,5(4h,6h)-dione

22. Q27291654

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₃NO₂S
Molecular Weight	235.30 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	235.06669983 g/mol
Monoisotopic Mass	235.06669983 g/mol
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	299
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