Mrv1572004221603512D          

 16 16  0  0  0  0            999 V2000
    3.5108    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323    5.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198    6.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528    5.3368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4554    6.8912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2266    5.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    4.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    5.9660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017337

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCN1SC(Cl)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3

> <INCHI_KEY>
PORQOHRXAJJKGK-UHFFFAOYSA-N

> <FORMULA>
C11H17Cl2NOS

> <MOLECULAR_WEIGHT>
282.22

> <EXACT_MASS>
281.0407907

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80987029982947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dichloro-2-octyl-2,3-dihydro-1,2-thiazol-3-one

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.114271727333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.767030771320991

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
81.58819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichloro-2-octyl-1,2-thiazol-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,5-Dichloro-2-octyl-3(2H)-isothiazolone

> <CAS>
64359-81-5

> <SYNONYMS>
4,5-dichloro-2-octyl-2,3-dihydro-1,2-thiazol-3-one; 4,5-dichloro-2-octyl-2H-isothiazol-3-one

$$$$