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114050-31-6 | Benzenepropanoic acid, 2-thioxo-1(2H)-pyridinyl ester
CAS No: 114050-31-6 Catalog No: AG000AEH MDL No:
Product Description
Catalog Number:
AG000AEH
Chemical Name:
Benzenepropanoic acid, 2-thioxo-1(2H)-pyridinyl ester
CAS Number:
114050-31-6
Molecular Formula:
C14H13NO2S
Molecular Weight:
259.3235
IUPAC Name:
(2-sulfanylidenepyridin-1-yl) 3-phenylpropanoate
InChI:
InChI=1S/C14H13NO2S/c16-14(10-9-12-6-2-1-3-7-12)17-15-11-5-4-8-13(15)18/h1-8,11H,9-10H2
InChI Key:
OWYVKFNNPJHPRG-UHFFFAOYSA-N
SMILES:
O=C(On1ccccc1=S)CCc1ccccc1
Properties
Complexity:
370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.067g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.323g/mol
Monoisotopic Mass:
259.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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