Mrv1572004161621542D          

 12 11  0  0  0  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    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
    1.2375    2.1434    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
    0.8250    0.0000    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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  1  4  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000799

> <DATABASE_NAME>
chemdb

> <SMILES>
CSC(C)C(\C)=N\OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+

> <INCHI_KEY>
SFNPDDSJBGRXLW-WEVVVXLNSA-N

> <FORMULA>
C7H14N2O2S

> <MOLECULAR_WEIGHT>
190.26

> <EXACT_MASS>
190.077598873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.240670405085247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
2.1507260896666667

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.74750091734155

> <JCHEM_PKA_STRONGEST_BASIC>
1.7789883866910923

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
50.2372

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

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

> <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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