Mrv0541 02241205022D          

 16 16  0  0  0  0            999 V2000
   -1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -5.7454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1011

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

> <INCHI_KEY>
QHTQREMOGMZHJV-UHFFFAOYSA-N

> <FORMULA>
C12H16ClNOS

> <MOLECULAR_WEIGHT>
257.78

> <EXACT_MASS>
257.064112536

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.733991870118956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl{[(4-chlorophenyl)methyl]sulfanyl}formamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.7293401849999994

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
71.14240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saturno

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1011

> <NAME>
Thiobencarb

> <CAS>
28249-77-6

> <SYNONYMS>
(S-(4-Chlorobenzyl)N,N-diethylthiolcarbamate); Benthiocarb; Bolero; Carbamic acid, diethylthio-, S-(P-chlorobenzyl) ester; Caswell No. 207DA; Diptevur; P-chlorobenzyl diethylthiolcarbamate; S-((4-Chlorophenyl)methyl) diethylcarbamothioate; S-((4-Chlorophenyl)methyl)diethylcarbamothioate; S-(4-Chlorobenzyl) diethylthiocarbamate; S-(4-Chlorobenzyl) diethylthiolcarbamate; S-(4-chlorobenzyl)-N,N-diethylthiocarbamate; S-(p-chlorobenzyl) diethylthiocarbamate; S-4-Chlorobenzyl diethylthiocarbamate; Saturn; Saturn (herbicide); Saturn (pesticide); Saturno; Siacarb; Tamariz

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Carbamate; Synthetic Compound

$$$$