Mrv1572004161621552D          

 14 13  0  0  0  0            999 V2000
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    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    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   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
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  4  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000873

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC\C(=N\OC(O)=NC)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)/b11-7-

> <INCHI_KEY>
FZSVSABTBYGOQH-XFFZJAGNSA-N

> <FORMULA>
C9H18N2O2S

> <MOLECULAR_WEIGHT>
218.32

> <EXACT_MASS>
218.108899002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.023077624040372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene][(methyl-C-hydroxycarbonimidoyl)oxy]amine

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.3814982746666664

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8616550932519145

> <JCHEM_PKA_STRONGEST_BASIC>
1.8394418074734378

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
59.44570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene][(methyl-C-hydroxycarbonimidoyl)oxy]amine

> <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

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