Mrv0541 02241205002D          

 15 14  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
  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
M  END
> <DATABASE_ID>
T3D0956

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(C)C)C(=O)SC\C(Cl)=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-

> <INCHI_KEY>
SPANOECCGNXGNR-UITAMQMPSA-N

> <FORMULA>
C10H17Cl2NOS

> <MOLECULAR_WEIGHT>
270.219

> <EXACT_MASS>
269.040790275

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.663363648236103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(propan-2-yl){[(2Z)-2,3-dichloroprop-2-en-1-yl]sulfanyl}formamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.363275429999999

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
69.3971

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diisopropyl{[(2Z)-2,3-dichloroprop-2-en-1-yl]sulfanyl}formamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0956

> <NAME>
Di-allate

> <CAS>
2303-16-4

> <SYNONYMS>
2,3-DCDT; 2,3-Dichlorallyl-N,N-(diisopropyl)-thiocarbamate; 2,3-Dichloro-2-propene-1-thiol, diisopropylcarbamate; 2,3-Dichloro-2-Propene-1-Thiol, S-2,3-Diisopropyl carbamate; 2,3-Dichloroallyl Diisopropylthiocarbamate; 2,3-Dichloroallyl N,N-diisopropylthiolcar bamate; 2,3-Dichloroallyl N,N-diisopropylthiolcarbamate; 2-Propene-1-thiol, 2,3-dichloro-, diisopropylcarbamate; Avadex; Avadex I; Avadex II; Caswell No. 299; Cis-diallate; DATC; DCDT; Di-allic acid; Di-isopropylthiolocarbamate de S-(2,3-dichloro allyle); Diallaat; Diallat; Diallate; Dichloroallyl dIIsopropylthiocarbamate; Diisopropylthiocarbamic acid, S-(2,3-dichloroallyl) ester; Propene-1-thiol, 2,3-dichloro-, diisopropylcarbamate; Pyradex; RCRA waste no. U062; Rcra waste number U062; S-(2,3-Dichlor-allyl)-N,N-diisopropyl-monothiocarbamaat; S-(2,3-Dichloro-allil)-N,N-diisopropil-monotiocarbammato; S-(2,3-Dichloroallyl) diisopropyl-thiocarbamate; S-(2,3-Dichloroallyl) Diisopropylthiocarbamate; S-2,3-Dichloroallyl diisopropylthiocarbamate; S-2,3-Dichloroallyl N,N-diisopropylthiolcarbamate; S-[(2Z)-2,3-Dichloro-2-propenyl] diisopropylthiocarbamate; S-[2,3-dichloroprop-2-en-1-yl] diisopropylthiocarbamate

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

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