Mrv1652307282022152D          

 13 12  0  0  0  0            999 V2000
    3.5014    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    1.1589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    1.9690    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
M  END
> <DATABASE_ID>
T3D0237

> <DATABASE_NAME>
t3db

> <SMILES>
CCCSP(=O)(OCC)SCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

> <INCHI_KEY>
VJYFKVYYMZPMAB-UHFFFAOYSA-N

> <FORMULA>
C8H19O2PS2

> <MOLECULAR_WEIGHT>
242.339

> <EXACT_MASS>
242.056407744

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.72347118023019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl bis(propylsulfanyl)phosphinate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.219135164666667

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.392928422721731

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.39040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mocap

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0237

> <NAME>
Ethoprop

> <CAS>
13194-48-4

> <SYNONYMS>
Mocap; O-ethyl S,S-dipropyl dithiophosphate; O-Ethyl S,S-dipropyl phosphorodithioate; O-ethyl S,S-dipropylphosphorodithioate; O-ethyl-S,S-dipropyl phosphorodiothioate; O-ethyl-S,S-dipropyl phosphorodithionate; Phophos; Phosethoprop; Phosphorodithioic acid O-ethyl S,S-dipropyl ester; Phosphorodithioic acid, O-ethyl S,S-dipropyl ester; Prophos; Rovokil; S,S-dipropyl O-ethyl phosphorodithioate

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Synthetic Compound

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