Mrv1652305271900112D          

 15 15  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    1.4289    0.0000    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
    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
    0.0000    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  4  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0964

> <DATABASE_NAME>
t3db

> <SMILES>
CCSCC1=CC=CC=C1OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
HEZNVIYQEUHLNI-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2S

> <MOLECULAR_WEIGHT>
225.307

> <EXACT_MASS>
225.082349419

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.961340225756494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(ethylsulfanyl)methyl]phenoxy}-N-methylmethanimidic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.127239496270356

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.045723846073038

> <JCHEM_PKA_STRONGEST_BASIC>
2.4645064885951222

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
63.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-2-[(ethylsulfanyl)methyl]phenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0964

> <NAME>
Ethiofencarb

> <CAS>
29973-13-5

> <SYNONYMS>
(2-Ethylthiomethyl-phenyl)-N-methylcarbamate; 2-((Ethylthio)methyl)phenol methylcarbamate; 2-((Ethylthio)methyl)phenyl methylcarbamate; 2-(Ethylthiomethyl)phenyl methylcarbamate, 9CI; 2-Ethyl-mercaptomethyl-phenyl-N-methylcarbamate; 2-Ethylthiomethylphenyl N-methylcarbamate; 2-[(Ethylsulfanyl)methyl]phenyl methylcarbamate; alpha-(Ethylthio)-O-tolyl methylcarbamate; alpha-Ethylthio-O-tolyl methylcarbamate; Arylmate; BAY-HOX-1901; Carbamic acid, methyl-, 2-(ethylthiomethyl)phenyl ester; Carbamic acid, methyl-, alpha-(ethylthio)-O-tolyl ester; Croneton; Croneton 500; Ethiophencarbe; Kronetone; N-Methyl-O-(2-ethylthiomethyl) phenylcarbamate; Phenol, 2-((ethylthio)methyl)-, methylcarbamate; Phenol, 2-((ethylthio)methyl)-, methylcarbamate (9CI); Phenol, 2-[(ethylthio)methyl]-, methylcarbamate

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

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