Mrv1652307282022222D          

 15 15  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 S   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 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
  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
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0981

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
YFBPRJGDJKVWAH-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2S

> <MOLECULAR_WEIGHT>
225.307

> <EXACT_MASS>
225.082349419

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.542207259471645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl-4-(methylsulfanyl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1256972393333333

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771959854199771

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
63.60510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grandslam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0981

> <NAME>
Methiocarb

> <CAS>
2032-65-7

> <SYNONYMS>
3,5-Dimethyl-4-(methylsulfanyl)phenyl methylcarbamate; 3,5-Dimethyl-4-(methylthio)phenol methylcarbamate; 3,5-Dimethyl-4-(Methylthio)phenyl methylcarbamate; 3,5-Dimethyl-4-methyl-thiophenyl-N-carbamat; 3,5-Dimethyl-4-methylmercaptophenyl-N-methyl-carbamate; 3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate; 3,5-Xylenol, 4-(methylthio)-, methylcarbamate; 4-(Methylthio)-3,5-dimethylphenyl methylcarbamate; 4-(Methylthio)-3,5-xylyl methylcarbamate; 4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate; 4-Methylmercapto-3,5-xylyl methylcarbamate; 4-Methylthio-3,5-dimethylphenyl methylcarbamate; 4-Methylthio-3,5-xylyl methylcarbamate; Borderland black; Carbamic acid, methyl-, 4-(methylthio)-3,5-xylyl ester; Carbamic acid, N-methyl-, 4-(methylthio)-3,5-xylyl ester; Caswell No. 578B; Certan; CLUB; Draza; Esurol; Grandslam; Lizetan; Mercaptodimethur; Mesurol; Mesurol phenol; Methiocarbe; Methyl carbamic acid 4-(methylthio)-3,5-xylyl ester; Metmercapturan; Metmercapturon; Phenol, 3,5-dimethyl-4-(methylthio)-, methylcarbamate; Phenol, 3,5-dimethyl-4-(methylthio)-, methylcarbamate (9CI); Phenyl-3,5-dimethyl-4-(methylthio)-, methylcarbamate

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

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