
 THYMOL

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.9247   -0.0191    0.1550 C   0  0  0  0  0
    2.4140    0.0523   -0.0050 C   0  0  0  0  0
    3.0593    1.2851   -0.1427 C   0  0  0  0  0
    4.4448    1.3385   -0.3227 C   0  0  0  0  0
    5.2217    0.1731   -0.3729 C   0  0  0  0  0
    4.5572   -1.0594   -0.2645 C   0  0  0  0  0
    3.1718   -1.1190   -0.0831 C   0  0  0  0  0
    6.7263    0.2409   -0.5859 C   0  0  0  0  0
    7.5098   -0.6883    0.3483 C   0  0  0  0  0
    7.0722   -0.0487   -2.0479 C   0  0  0  0  0
    5.0587    2.5531   -0.4642 O   0  0  0  0  0
    0.5318    0.9001    0.6020 H   0  0  0  0  0
    0.6454   -0.8465    0.8160 H   0  0  0  0  0
    0.4499   -0.1663   -0.8201 H   0  0  0  0  0
    2.4741    2.1998   -0.1103 H   0  0  0  0  0
    5.1099   -1.9931   -0.3299 H   0  0  0  0  0
    2.6895   -2.0914   -0.0059 H   0  0  0  0  0
    7.0752    1.2551   -0.3566 H   0  0  0  0  0
    7.3349   -1.7462    0.1245 H   0  0  0  0  0
    7.2364   -0.5143    1.3952 H   0  0  0  0  0
    8.5864   -0.5090    0.2495 H   0  0  0  0  0
    6.7800   -1.0640   -2.3398 H   0  0  0  0  0
    8.1495    0.0529   -2.2189 H   0  0  0  0  0
    6.5600    0.6504   -2.7187 H   0  0  0  0  0
    4.3858    3.2506   -0.4117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
M  END

>  <Chemical Name>
THYMOL

>  <PubChem CID>
6989

>  <Formula>
C10H14O

>  <Molecular Weight>
150.221000

>  <IUPAC Name>
5-methyl-2-propan-2-ylphenol

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C(C)C)O

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C(C)C)O

>  <InChI Std. ID>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

>  <InChI Key>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

