Mrv0541 02241204332D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1014

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C(CSC)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)

> <INCHI_KEY>
FZSVSABTBYGOQH-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O2S

> <MOLECULAR_WEIGHT>
218.316

> <EXACT_MASS>
218.10889852

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.02251972591745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.5618941476666666

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.476053512591523

> <JCHEM_PKA_STRONGEST_BASIC>
1.2868011412976854

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
58.924

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiofanox

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1014

> <NAME>
Thiofanox

> <CAS>
39196-18-4

> <SYNONYMS>
3,3-Dimethyl-1-methylthiobutanone O-methylcarbamoyloxime; Benelux; Caswell No. 368BB; Dacamox; RCRA waste no. P045; Rcra waste number P045; Thiofanocarb; Thiophanox

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

$$$$