Mrv1652307282022162D          

 24 25  0  0  0  0            999 V2000
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   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  3  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
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 19 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3907

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

> <INCHI_KEY>
ZYHMJXZULPZUED-UHFFFAOYSA-N

> <FORMULA>
C19H26O4S

> <MOLECULAR_WEIGHT>
350.472

> <EXACT_MASS>
350.15518001

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18456102171709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.707280931333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.780899293764185

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
94.17419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
comite

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3907

> <NAME>
Propargite

> <CAS>
2312-35-8

> <SYNONYMS>
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite; 2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite; 2-(P-t-Butylphenoxy)cyclohexyl propargyl sulfite; 2-(P-Tert-butylphenoxy)cyclohexyl 2-propynyl sulfite; 2-(P-Tert-butylphenoxy)cyclohexyl propargyl sulfite; BPPS

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Lachrymator; Synthetic Compound; Acaricide

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