Mrv0541 02241205022D          

 16 15  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   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
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1017

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3

> <INCHI_KEY>
MWBPRDONLNQCFV-UHFFFAOYSA-N

> <FORMULA>
C10H16Cl3NOS

> <MOLECULAR_WEIGHT>
304.664

> <EXACT_MASS>
303.00181795

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.336111453207238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(propan-2-yl)[(2,3,3-trichloroprop-2-en-1-yl)sulfanyl]formamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.800406289333332

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
84.99510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triallate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1017

> <NAME>
Triallate

> <CAS>
2303-17-5

> <SYNONYMS>
2,3,3-Trichloro-2-propene-1-thiol diisopropylcarbamate; 2,3,3-Trichloroallyl diisopropylthiocarbamate; 2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate; 2-Propene-1-thiol, 2,3,3-trichloro-, diisopropylcarbamate; Avadex be; Avadex BW; Caswell No. 870A; Diisopropylthiocarbamic acid S-(2,3,3-trichloroallyl) ester; DIIsopropyltrichloroallylthiocarbamate; Dipthal; N,N-Diisopropyl-2,3,3-trichlorallyl-thiolcarbamate; RCRA waste no. U389; S-(2,3,3-Trichloro-2-propenyl) diisopropylthiocarbamate; S-(2,3,3-Trichloroallyl) diisopropylthiocarbamate; S-(2,3,3-Trichloroallyl) N,N-diisopropylthiocarbamate; S-(2,3,3-Trichloroallyl)diisopropylthiocarbamate; S-(2,3,3-trichloroprop-2-en-1-yl) diisopropylthiocarbamate; S-2,3,3-Trichloroallyl diisopropylthiocarbamate; S-2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate; S-2,3,3-Trichloroallyl-N,N-diisopropylthiolcarbamate; Tri-allate; Triallic acid; Triamyl; Trichloroallyl dIIsopropylthiocarbamate

> <TYPES>
Organic Compound; Organochloride; Ether; Carbamate; Herbicide; Synthetic Compound

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