Mrv0541 04251301022D          

 16 16  0  0  0  0            999 V2000
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3855

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=O)(SC(C)CC)N1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3

> <INCHI_KEY>
DUFVKSUJRWYZQP-UHFFFAOYSA-N

> <FORMULA>
C9H18NO3PS2

> <MOLECULAR_WEIGHT>
283.348

> <EXACT_MASS>
283.046571339

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.082058195615225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (butan-2-ylsulfanyl)(2-oxo-1,3-thiazolidin-3-yl)phosphinate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.437769499666667

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
70.6791

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosthiazate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3855

> <NAME>
Fosthiazate

> <CAS>
98886-44-3

> <SYNONYMS>
(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate; Fosthiazic acid; Nemathorin; S-Sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Synthetic Compound; Nematicide

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