Mrv1572004221604172D          

 17 16  0  0  0  0            999 V2000
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008215

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3

> <INCHI_KEY>
DWZSTEUTHNUVQD-UHFFFAOYSA-N

> <FORMULA>
C9H21O4PS3

> <MOLECULAR_WEIGHT>
320.42

> <EXACT_MASS>
320.033959676

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.14089432615004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[(2-methylpropane-2-sulfonyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.3074703009999995

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
78.6505

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbufos sulfone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Terbufos-sulfone

> <CAS>
56070-16-7

> <SYNONYMS>
O,O-diethyl {[(2-methylpropane-2-sulfonyl)methyl]sulfanyl}phosphonothioate; Terbufos sulfone

$$$$