Mrv0541 02241205012D          

 17 17  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0982

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
RJBJMKAMQIOAML-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4S

> <MOLECULAR_WEIGHT>
257.306

> <EXACT_MASS>
257.072178663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.988158491841247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonyl-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3377886433333335

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.760135056137226

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771657171055857

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
64.8498

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methanesulfonyl-3,5-dimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0982

> <NAME>
Methiocarb sulfone

> <CAS>
2179-25-1

> <SYNONYMS>
3,5-Dimethyl-4-(methylsulfonyl)phenyl methylcarbamate; 3,5-Xylenol, 4-(methylsulfonyl)-, methylcarbamate; Carbamic acid, methyl-, 4-(methylsulfonyl)-3,5-xylyl ester; Mercaptodimethursulfon; Methiocarb sulphone; Phenol, 3,5-dimethyl-4-(methylsulfonyl)-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

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