Mrv0541 02241204322D          

 12 11  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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0937

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)

> <INCHI_KEY>
SFNPDDSJBGRXLW-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O2S

> <MOLECULAR_WEIGHT>
190.263

> <EXACT_MASS>
190.077598392

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.29809410145959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.3311219626666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.329580377866872

> <JCHEM_PKA_STRONGEST_BASIC>
1.3338723555721093

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
49.715500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0937

> <NAME>
Butocarboxim

> <CAS>
34681-10-2

> <SYNONYMS>
2-Butanone, 3-(methylthio)-, O-(N-methylcarbamoyl)oxime; 2-Methylthio-O-(N-methylcarbamoyl)-butanonoxim-3; 3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime; 3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime; 3-(Methylthio)-O-((methylamino)carbonyl)oxime-2-butanone; 3-(Methylthio)butanone O-methylcarbamoyloxime; Afiline; Butocarboxime; Drawin 755; N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine

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

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