4-(Benzylsulfanyl)benzoic Acid
  -molcms-05132616032D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  4  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
M  END
>  <ProductName>
4-(Benzylsulfanyl)benzoic Acid

>  <CASNumber>
22855-95-4

>  <MolecularFormula>
C14H12O2S

>  <MDLNo>
MFCD06804476

>  <MolWt>
244.31

>  <BoilingPoint>


>  <MeltingPoint>


>  <MolFile>


>  <Smiles>
C1(CSC2C=CC(C(O)=O)=CC=2)C=CC=CC=1

$$$$