Mrv0541 08261423172D          

 10 10  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   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
    0.5678    1.9393    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   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
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1053

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C1\NCCS1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h3,5H,1-2H2/b4-3+

> <INCHI_KEY>
IDEZECZCLMOIJN-ONEGZZNKSA-N

> <FORMULA>
C4H6N2O2S

> <MOLECULAR_WEIGHT>
146.168

> <EXACT_MASS>
146.014998136

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.975697187824332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(nitromethylidene)-1,3-thiazolidine

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
0.47659081733333314

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6855776368618536

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
44.9803

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(nitromethylidene)-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1053

> <NAME>
Thiazolidine, 2-(nitromethylene)

> <CAS>
94662-61-0

> <SYNONYMS>
2-(Nitromethylene)thiazolidine; 2-[(E)-nitromethylidene]-1,3-thiazolane

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

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