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Also known as: 221615-72-1, 1-(6-methylpyridin-3-yl)-2-[4-(methylthio)phenyl]ethanone, 1-(6-methylpyridin-3-yl)-2-(4-methylsulfanylphenyl)ethanone, Amy279, Schembl6119416, Dtxsid201198767
Molecular Formula
C15H15NOS
Molecular Weight
257.4  g/mol
InChI Key
QCTITLPDUACHDS-UHFFFAOYSA-N

CAS 221615-72-1
1 2D Structure

CAS 221615-72-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(6-methylpyridin-3-yl)-2-(4-methylsulfanylphenyl)ethanone
2.1.2 InChI
InChI=1S/C15H15NOS/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(18-2)8-5-12/h3-8,10H,9H2,1-2H3
2.1.3 InChI Key
QCTITLPDUACHDS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=NC=C(C=C1)C(=O)CC2=CC=C(C=C2)SC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 221615-72-1

2. 1-(6-methylpyridin-3-yl)-2-[4-(methylthio)phenyl]ethanone

3. 1-(6-methylpyridin-3-yl)-2-(4-methylsulfanylphenyl)ethanone

4. Amy279

5. Schembl6119416

6. Dtxsid201198767

7. 1-(6-methylpyridin-3-yl)-2-(4-(methylthio)phenyl)ethan-1-one

8. Bcp20698

9. Cs-b0764

10. Wia61572

11. Mfcd20267192

12. Zinc34279699

13. Ds-12377

14. F11578

15. A911074

16. 3-[2-(4-(methylthio)phenyl)acetyl](6-methyl)pyridine

17. 3-[2-(4-(methylthio)phenyl)acetyl]-(6-methyl)pyridine

18. 1-(6-methyl-3-pyridyl)-2-[4-(methylthio)phenyl]ethanone

19. 1-(6-methyl-3-pyridinyl)-2-[4-(methylthio)phenyl]ethanone

20. Ethanone, 1-(6-ethyl-3-yridinyl)-2-4-(methylthio)henyl]-

21. 1-(6-methylpyridin-3-yl)-2-[4-(methylsulfanyl)phenyl]ethan-1-one

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 257.4 g/mol
Molecular Formula C15H15NOS
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass257.08743528 g/mol
Monoisotopic Mass257.08743528 g/mol
Topological Polar Surface Area55.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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