QCTITLPDUACHDS-UHFFFAOYSA-N

1 2D Structure

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 Formula	C₁₅H₁₅NOS
Molecular Weight	257.4 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	257.08743528 g/mol
Monoisotopic Mass	257.08743528 g/mol
Topological Polar Surface Area	55.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	274
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

CAS 221615-72-1 manufacturers and suppliers on PharmaCompass