Mrv1572004191603132D          

  8  8  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    1.4652   -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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011347

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1SC(Cl)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

> <INCHI_KEY>
DHNRXBZYEKSXIM-UHFFFAOYSA-N

> <FORMULA>
C4H4ClNOS

> <MOLECULAR_WEIGHT>
149.59

> <EXACT_MASS>
148.9702126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.121949839748403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.3513124026666667

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.901566460725285

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
44.5193

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylchloroisothiazolinone

> <JCHEM_VEBER_RULE>
1

> <NAME>
3(2H)-Isothiazolone, 5-chloro-2-methyl-

> <CAS>
26172-55-4

> <SYNONYMS>
5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one; 5-chloro-2-methyl-2H-isothiazol-3-one; 5-Chloro-2-methyl-3(2H)-isothiazolone; Methylchloroisothiazolinone

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