Mrv0541 05061306572D          

  8  8  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4907

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(=O)SS1

> <INCHI_IDENTIFIER>
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6

> <INCHI_KEY>
QGSRKGWCQSATCL-UHFFFAOYSA-N

> <FORMULA>
C3Cl2OS2

> <MOLECULAR_WEIGHT>
187.068

> <EXACT_MASS>
185.876761416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.337599012380856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro-3H-1,2-dithiol-3-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.960878205

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.637410359282129

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.9074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloro-1,2-dithiol-3-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4907

> <NAME>
4,5-Dichloro-3H-1,3-dithiol-2-one

> <CAS>
1192-52-5

> <SYNONYMS>
4,5-Dichloro-1,2-dithia-4-cyclopenten-3-one; 4,5-Dichloro-1,2-dithiacyclopentenone; 4,5-Dichloro-1,2-dithiol-2-one; 4,5-Dichloro-1,2-dithiol-3-one; 4,5-Dichloro-3-oxo-1,2-dithiole; 4,5-Dichloro-3H-1,2-Dithiol-3-one; 4,5-Dichloro-3H-1,2-Dithiole-3-one; Dichloro-1,2-Dithiol-3-one; Dichlorodithiolone

> <TYPES>
Organic Compound; Organochloride; Food Toxin; Metabolite; Synthetic Compound; Food Additive

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