Mrv0541 04251301052D          

 18 17  0  0  0  0            999 V2000
    2.0625   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    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
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    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
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   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
  2  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3909

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+

> <INCHI_KEY>
BZNDWPRGXNILMS-VQHVLOKHSA-N

> <FORMULA>
C10H20NO4PS

> <MOLECULAR_WEIGHT>
281.309

> <EXACT_MASS>
281.085065335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63763693420541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2E)-3-{[(ethylamino)(methoxy)sulfanylidene-λ⁵-phosphanyl]oxy}but-2-enoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.787057801666666

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.00896330973264

> <JCHEM_PKA_STRONGEST_BASIC>
-6.909324342203842

> <JCHEM_POLAR_SURFACE_AREA>
56.79

> <JCHEM_REFRACTIVITY>
73.55150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propetamphos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3909

> <NAME>
Propetamphos

> <CAS>
31218-83-4

> <SYNONYMS>
(e)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate; 1-Methylethyl (e)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate; O-Methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate

> <TYPES>
Organic Compound; Ether; Ester; Insecticide; Household Toxin; Synthetic Compound

$$$$