Mrv0541 02241205012D          

 16 16  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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
M  END
> <DATABASE_ID>
T3D0983

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
FNCMBMZOZQAWJA-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3S

> <MOLECULAR_WEIGHT>
241.307

> <EXACT_MASS>
241.077264041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2964265777303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.2308947393333334

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.422189417218508

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771813714239258

> <JCHEM_PKA_STRONGEST_BASIC>
-6.663444095455275

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
65.20779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methiocarb sulfoxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0983

> <NAME>
Methiocarb sulfoxide

> <CAS>
2635-10-1

> <SYNONYMS>
3,5-Dimethyl-4-(methylsulfinyl)phenyl methylcarbamate; 4-(Methylsulfinyl)-3,5-xylyl methylcarbamate; 4-Methylsulfinyl-3,5-xylyl-N-methylcarbamate; Carbamic acid, methyl-, 4-(methylsulfinyl)-3,5-xylyl ester; Mercaptodimethur sulfoxide; Methiocarb breakdown product; Methiocarb sulphoxide; Phenol, 3,5-dimethyl-4-(methylsulfinyl)-, methylcarbamate

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

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