Mrv1652307282022212D          

 12 11  0  0  0  0            999 V2000
    0.1204   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -2.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0229

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)CSP(=S)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

> <INCHI_KEY>
MCWXGJITAZMZEV-UHFFFAOYSA-N

> <FORMULA>
C5H12NO3PS2

> <MOLECULAR_WEIGHT>
229.257

> <EXACT_MASS>
228.999621147

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.39666448689771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.341660304

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.927138456091878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.504152717061468

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
55.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0229

> <NAME>
Dimethoate

> <CAS>
60-51-5

> <SYNONYMS>
2-Dimethoxyphosphinothioylthio-N-methylacetamide; Cygon; Cygon 2-E; Cygon 400; Cygon 4E; Cygon insecticide; Daphene; De-fend; Demos-L40; Devigon; Dimate 267; Dimetate; Dimethoate 30 EC; Dimethoate solution; Dimethogen; Dimethoic acid; Dimethyl S-((methylcarbamoyl)methyl) phosphorodithioate; Dimethyl S-(N-(methylcarbamoyl)methyl) phosphorodithioate; Dimeton; Dimevur; Ferkethion; Fortion NM; Fosfamid; Fosfatox R; Fosfotox; Fosfotox R; Fosfotox R 35; Fostion MM; Lurgo; Maxima phlanzenschutz; O,O-dimethyl methylcarbamoylmethyl phosphorodithioate; O,O-dimethyl S-((methylcarbamoyl)methyl)phosphorodithioate; O,O-dimethyl S-(N-methylcarbamoylmethyl) dithiophosphate; O,O-dimethyl S-(N-methylcarbamoylmethyl) phosphorodithioate; O,O-dimethyl S-(N-methylcarbamylmethyl) thiothionophosphate; O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate; O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate; O,O-Dimethyl-S-(2-oxo-3-aza-butyl)-dithiophosphate; Perfecthion; Perfekthion; Phosphamid; Phosphamide; Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester; Racusan; Rebelate; Rogodan; Rogor; Rogor 20L; Rogor 40; Rogor l; Rogor p; Roxion; Roxion ua; S-methylcarbamoylmethyl O,O-dimethyl phosphorodithioate; Sevigor; Sinoratox; Sistemin; Solut; Systemic insecticide; Systemin; Systoate; Trimetion; Turbair

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

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