Mrv1652306031606112D          

 33 36  0  0  0  0            999 V2000
    1.1755   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 11  2  0  0  0  0
 18  6  1  0  0  0  0
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 25 12  1  0  0  0  0
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 26 10  2  0  0  0  0
 26 21  1  0  0  0  0
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 27 23  1  0  0  0  0
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 29 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 26  1  0  0  0  0
 33 30  2  0  0  0  0
 33 31  2  0  0  0  0
 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042774

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(O)C=C(C)C(=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(C(C)C)=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3

> <INCHI_KEY>
PRZSXZWFJHEZBJ-UHFFFAOYSA-N

> <FORMULA>
C27H30O5S

> <MOLECULAR_WEIGHT>
466.59

> <EXACT_MASS>
466.18139524

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.25470496163945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-bis[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3H-2,1lambda6-benzoxathiole-1,1-dione

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
7.625553011666666

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.347325780765091

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74526576869055

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7143849460070095

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
132.58079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda6-benzoxathiole-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
thymol blue

> <CAS>
76-61-9

$$$$