Mrv0541 02241205482D          

 18 18  0  0  0  0            999 V2000
   -3.8407   -3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -3.1361    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -3.7973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.6427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -3.7783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -3.6201    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004305

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)SCSC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3

> <INCHI_KEY>
VEDTXTNSFWUXGQ-UHFFFAOYSA-N

> <FORMULA>
C11H16ClO2PS3

> <MOLECULAR_WEIGHT>
342.865

> <EXACT_MASS>
341.973856045

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.773068483916745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl ({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)phosphonothioate

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
4.891547732333333

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
88.88240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl {[(4-chlorophenyl)sulfanyl]methyl}sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbophenothion

> <CAS>
786-19-6

> <SYNONYMS>
O,O-diethyl ({[(4-chlorophenyl)sulfanyl]methyl}sulfanyl)phosphonothioate

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