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13896-85-0 | 2-Propanone, 1-[(4-methyl-2-quinolinyl)thio]-
CAS No: 13896-85-0 Catalog No: AG0019XL MDL No:
Product Description
Catalog Number:
AG0019XL
Chemical Name:
2-Propanone, 1-[(4-methyl-2-quinolinyl)thio]-
CAS Number:
13896-85-0
Molecular Formula:
C13H13NOS
Molecular Weight:
231.3134
IUPAC Name:
1-(4-methylquinolin-2-yl)sulfanylpropan-2-one
InChI:
InChI=1S/C13H13NOS/c1-9-7-13(16-8-10(2)15)14-12-6-4-3-5-11(9)12/h3-7H,8H2,1-2H3
InChI Key:
CQXABJWPCYKQFA-UHFFFAOYSA-N
SMILES:
CC(=O)CSc1cc(C)c2c(n1)cccc2
NSC Number:
98866
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.072g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.313g/mol
Monoisotopic Mass:
231.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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