Mrv1572004191602112D          

 15 14  0  0  0  0            999 V2000
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    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
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    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
    1.9520   -0.3020    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
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007963

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(OP(=S)(OC)OC)=C(\C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+

> <INCHI_KEY>
NTAHCMPOMKHKEU-AATRIKPKSA-N

> <FORMULA>
C7H13O5PS

> <MOLECULAR_WEIGHT>
240.21

> <EXACT_MASS>
240.022131691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.003697122349863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}-2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.7092385843333329

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.937591786765741

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
56.2237

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacrifos

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methacrifos

> <CAS>
62610-77-9

$$$$