Mrv0541 02241204062D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1055

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1NCCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2

> <INCHI_KEY>
LZTIMERBDGGAJD-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O2S

> <MOLECULAR_WEIGHT>
160.194

> <EXACT_MASS>
160.0306482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.873020768441084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(nitromethylidene)-1,3-thiazinane

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.6924580163333334

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1785546764034291

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
49.691700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)-1,3-thiazinane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1055

> <NAME>
(2E)-2-(Nitromethylidene)-1,3-thiazinane

> <CAS>
58842-20-9

> <SYNONYMS>
(2e)-2-(Nitromethylidene)-1,3-thiazinane; Tetrahydro2-(nitromethylene)-2H-1,3-Thiazine

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Nitromethylene; Synthetic Compound

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