Mrv1652306031606372D          

 10 10  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
    0.5678    1.9393    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
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043131

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(=O)C1=C(Cl)C(Cl)=NS1

> <INCHI_IDENTIFIER>
InChI=1S/C4Cl3NOS/c5-1-2(4(7)9)10-8-3(1)6

> <INCHI_KEY>
MSSXWKAJMRSAGF-UHFFFAOYSA-N

> <FORMULA>
C4Cl3NOS

> <MOLECULAR_WEIGHT>
216.46

> <EXACT_MASS>
214.8766179

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
16.50351566326708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro-1,2-thiazole-5-carbonyl chloride

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.6944777806666664

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1675044415144056

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
43.5687

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloro-1,2-thiazole-5-carbonyl chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,4-dichloroisothiazole-5-carbonyl chloride

> <CAS>
56914-82-0

$$$$