Mrv1652307282022212D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
    0.3020   -1.9520    0.0000 C   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
    0.0000    0.0000    0.0000 N   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
   -1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  2  1  0  0  0  0
  5  9  1  4  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3788

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(SC)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)

> <INCHI_KEY>
YASYVMFAVPKPKE-UHFFFAOYSA-N

> <FORMULA>
C4H10NO3PS

> <MOLECULAR_WEIGHT>
183.166

> <EXACT_MASS>
183.011900393

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24894734112551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[methoxy(methylsulfanyl)phosphoryl]ethanimidic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
0.03781910266666674

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.606747363823482

> <JCHEM_PKA_STRONGEST_BASIC>
0.5654276351108137

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
41.5662

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orthene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3788

> <NAME>
Acephate

> <CAS>
30560-19-1

> <SYNONYMS>
Acephic acid; Acetamidophos; Acetylphosphoramidothioic acid O,S-dimethyl ester; N-(Methoxy(methylthio)phosphinoyl)acetamide; O,S-Dimethyl acetylamidothiophosphate; O,S-Dimethylacetylphosphoroamidothioate

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Amide; Insecticide; Household Toxin; Synthetic Compound

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