Mrv0541 02241204592D          

 14 14  0  0  0  0            999 V2000
    1.4590    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    4.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    4.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0895

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=CC1(C)SCC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)

> <INCHI_KEY>
GHFMMRFMDHDOBP-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O2S2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.049669082

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93142468927971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,4-dimethyl-1,3-dithiolan-2-yl)methylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.593010840333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.135083786875906

> <JCHEM_PKA_STRONGEST_BASIC>
1.0958821634372704

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
60.5534

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,4-dimethyl-1,3-dithiolan-2-yl)methylidene]amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0895

> <NAME>
2,4-Dimethyl-1,3-dithiolane-2-carboxaldehyde O-(methylcarbamoyl)oxime

> <CAS>
26419-73-8

> <SYNONYMS>
2,4-Dimethyl-2-formyl-1,3-dithiolane oxime methylcarbamate; 2,4-Dimethyl-2-formyl-1,3-dithiolane-oxime-methylcarbamate; Caswell No. 364B; RCRA waste no. P185; Tirpate

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

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