Mrv1652306031607352D          

 15 14  0  0  0  0            999 V2000
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.2539    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
    2.0625    3.5724    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
    2.4750    1.4289    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
    3.3000    1.4289    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
    2.0625    0.7145    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
    3.3000    2.8579    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
    2.4750    2.8579    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
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044034

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)O\N=C(/CS(C)=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+

> <INCHI_KEY>
NLMRMVVMKCKWFL-YRNVUSSQSA-N

> <FORMULA>
C9H18N2O3S

> <MOLECULAR_WEIGHT>
234.31

> <EXACT_MASS>
234.103813622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.393308526323693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-(1-methanesulfinyl-3,3-dimethylbutan-2-ylidene)[(methyl-C-hydroxycarbonimidoyl)oxy]amine

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.517954671666666

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4324421910602836

> <JCHEM_PKA_STRONGEST_BASIC>
1.37376287551841

> <JCHEM_POLAR_SURFACE_AREA>
71.25

> <JCHEM_REFRACTIVITY>
61.04840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-(1-methanesulfinyl-3,3-dimethylbutan-2-ylidene)[(methyl-C-hydroxycarbonimidoyl)oxy]amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiofanox-sulfoxide

> <CAS>
39184-27-5

$$$$